Molecule SMILES: c1c2c([nH]n1)OCCN2
Rotational constants A, B, C (GHz): 3.55321, 1.61744, 1.15028
Dipole moment mu (Debye): 3.4828
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1008.4799
Zero-point vibrational energy (Hartree): 0.129195
Internal energy at 0 K (Hartree): -434.071888
Internal energy at 298.15 K (Hartree): -434.065103
Enthalpy at 298.15 K (Hartree): -434.064159
Free energy at 298.15 K (Hartree): -434.10296
Heat capacity at 298.15 K (cal/mol K): 26.998
Atomization energy at 0 K (kcal/mol): -1581.294442095
Atomization energy at 298.15 K (kcal/mol): -1591.256774979
Atomization enthalpy at 298.15 K (kcal/mol): -1600.146694982
Atomization free energy at 298.15 K (kcal/mol): -1470.669625467