Molecule SMILES: C1CNc2c1[nH]nc2O
Rotational constants A, B, C (GHz): 3.24483, 1.54704, 1.06764
Dipole moment mu (Debye): 2.5833
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.1816
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1069.7663
Zero-point vibrational energy (Hartree): 0.128216
Internal energy at 0 K (Hartree): -434.071405
Internal energy at 298.15 K (Hartree): -434.063978
Enthalpy at 298.15 K (Hartree): -434.063034
Free energy at 298.15 K (Hartree): -434.103094
Heat capacity at 298.15 K (cal/mol K): 28.716
Atomization energy at 0 K (kcal/mol): -1580.991355248
Atomization energy at 298.15 K (kcal/mol): -1590.550827354
Atomization enthalpy at 298.15 K (kcal/mol): -1599.440747357
Atomization free energy at 298.15 K (kcal/mol): -1470.753711673