Molecule SMILES: CN1C(=O)C2CC12CO
Rotational constants A, B, C (GHz): 3.0055, 1.23076, 1.03473
Dipole moment mu (Debye): 4.1262
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1188.4649
Zero-point vibrational energy (Hartree): 0.146573
Internal energy at 0 K (Hartree): -439.069891
Internal energy at 298.15 K (Hartree): -439.060778
Enthalpy at 298.15 K (Hartree): -439.059834
Free energy at 298.15 K (Hartree): -439.103936
Heat capacity at 298.15 K (cal/mol K): 33.058
Atomization energy at 0 K (kcal/mol): -1740.573796547
Atomization energy at 298.15 K (kcal/mol): -1750.853021476
Atomization enthalpy at 298.15 K (kcal/mol): -1760.928933489
Atomization free energy at 298.15 K (kcal/mol): -1618.80379257