Molecule SMILES: CC1(O)C2NC1C=C2
Rotational constants A, B, C (GHz): 3.45265, 2.3264, 1.89531
Dipole moment mu (Debye): 0.7931
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 769.6452
Zero-point vibrational energy (Hartree): 0.142703
Internal energy at 0 K (Hartree): -363.809196
Internal energy at 298.15 K (Hartree): -363.802144
Enthalpy at 298.15 K (Hartree): -363.8012
Free energy at 298.15 K (Hartree): -363.839749
Heat capacity at 298.15 K (cal/mol K): 28.537
Atomization energy at 0 K (kcal/mol): -1617.509241503
Atomization energy at 298.15 K (kcal/mol): -1628.193209737
Atomization enthalpy at 298.15 K (kcal/mol): -1637.676753254
Atomization free energy at 298.15 K (kcal/mol): -1502.931118175