Molecule SMILES: C1OC2C1N1CC=CC21
Rotational constants A, B, C (GHz): 3.05704, 1.79385, 1.64521
Dipole moment mu (Debye): 0.8308
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 897.0812
Zero-point vibrational energy (Hartree): 0.150465
Internal energy at 0 K (Hartree): -401.897877
Internal energy at 298.15 K (Hartree): -401.891336
Enthalpy at 298.15 K (Hartree): -401.890392
Free energy at 298.15 K (Hartree): -401.928718
Heat capacity at 298.15 K (cal/mol K): 26.76
Atomization energy at 0 K (kcal/mol): -1769.309316184
Atomization energy at 298.15 K (kcal/mol): -1781.2031217701
Atomization enthalpy at 298.15 K (kcal/mol): -1791.279033783
Atomization free energy at 298.15 K (kcal/mol): -1645.7847970431