Molecule SMILES: OC1CC2CNC1C2=O
Rotational constants A, B, C (GHz): 2.62928, 1.59079, 1.49699
Dipole moment mu (Debye): 2.1566
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 968.7879
Zero-point vibrational energy (Hartree): 0.150923
Internal energy at 0 K (Hartree): -439.098089
Internal energy at 298.15 K (Hartree): -439.090848
Enthalpy at 298.15 K (Hartree): -439.089904
Free energy at 298.15 K (Hartree): -439.129732
Heat capacity at 298.15 K (cal/mol K): 29.128
Atomization energy at 0 K (kcal/mol): -1758.2682953291
Atomization energy at 298.15 K (kcal/mol): -1769.7222171061
Atomization enthalpy at 298.15 K (kcal/mol): -1779.798129119
Atomization free energy at 298.15 K (kcal/mol): -1634.9910147341