Molecule SMILES: OC1C2CNC(=O)C12
Rotational constants A, B, C (GHz): 3.23667, 2.07573, 1.79221
Dipole moment mu (Debye): 3.6652
Isotropic polarizability alpha (Bohr^3): 60.59
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 782.13
Zero-point vibrational energy (Hartree): 0.121106
Internal energy at 0 K (Hartree): -399.822083
Internal energy at 298.15 K (Hartree): -399.815438
Enthalpy at 298.15 K (Hartree): -399.814494
Free energy at 298.15 K (Hartree): -399.852752
Heat capacity at 298.15 K (cal/mol K): 25.912
Atomization energy at 0 K (kcal/mol): -1489.2627171371
Atomization energy at 298.15 K (kcal/mol): -1498.424348537
Atomization enthalpy at 298.15 K (kcal/mol): -1506.721900044
Atomization free energy at 298.15 K (kcal/mol): -1387.8723229531