Molecule SMILES: O=C1CC2NC12
Rotational constants A, B, C (GHz): 8.20591, 3.53643, 2.86085
Dipole moment mu (Debye): 3.691
Isotropic polarizability alpha (Bohr^3): 46.97
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 461.278
Zero-point vibrational energy (Hartree): 0.085259
Internal energy at 0 K (Hartree): -285.253877
Internal energy at 298.15 K (Hartree): -285.248957
Enthalpy at 298.15 K (Hartree): -285.248013
Free energy at 298.15 K (Hartree): -285.282045
Heat capacity at 298.15 K (cal/mol K): 18.256
Atomization energy at 0 K (kcal/mol): -1077.422912856
Atomization energy at 298.15 K (kcal/mol): -1084.112158796
Atomization enthalpy at 298.15 K (kcal/mol): -1090.038981301
Atomization free energy at 298.15 K (kcal/mol): -1006.344340917