Molecule SMILES: OC12CC1N(CC2)C=O
Rotational constants A, B, C (GHz): 3.83426, 1.10795, 0.99599
Dipole moment mu (Debye): 4.4939
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1203.8568
Zero-point vibrational energy (Hartree): 0.148118
Internal energy at 0 K (Hartree): -439.099516
Internal energy at 298.15 K (Hartree): -439.091233
Enthalpy at 298.15 K (Hartree): -439.090289
Free energy at 298.15 K (Hartree): -439.132647
Heat capacity at 298.15 K (cal/mol K): 31.496
Atomization energy at 0 K (kcal/mol): -1759.163750672
Atomization energy at 298.15 K (kcal/mol): -1769.963808071
Atomization enthalpy at 298.15 K (kcal/mol): -1780.039720084
Atomization free energy at 298.15 K (kcal/mol): -1636.8202034691