Molecule SMILES: c1c2c([nH]n1)CCOC2
Rotational constants A, B, C (GHz): 3.57887, 1.50685, 1.10018
Dipole moment mu (Debye): 2.3009
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1055.9054
Zero-point vibrational energy (Hartree): 0.140667
Internal energy at 0 K (Hartree): -418.032836
Internal energy at 298.15 K (Hartree): -418.025948
Enthalpy at 298.15 K (Hartree): -418.025003
Free energy at 298.15 K (Hartree): -418.064136
Heat capacity at 298.15 K (cal/mol K): 27.146
Atomization energy at 0 K (kcal/mol): -1705.393131971
Atomization energy at 298.15 K (kcal/mol): -1716.1800116811
Atomization enthalpy at 298.15 K (kcal/mol): -1725.6623001801
Atomization free energy at 298.15 K (kcal/mol): -1588.5340134281