Molecule SMILES: COC(=O)C1CCN1C
Rotational constants A, B, C (GHz): 2.85475, 1.18255, 0.89382
Dipole moment mu (Debye): 1.8514
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1343.1562
Zero-point vibrational energy (Hartree): 0.169532
Internal energy at 0 K (Hartree): -440.290911
Internal energy at 298.15 K (Hartree): -440.281069
Enthalpy at 298.15 K (Hartree): -440.280125
Free energy at 298.15 K (Hartree): -440.326682
Heat capacity at 298.15 K (cal/mol K): 34.402
Atomization energy at 0 K (kcal/mol): -1878.9232158131
Atomization energy at 298.15 K (kcal/mol): -1890.5220921691
Atomization enthalpy at 298.15 K (kcal/mol): -1901.783996192
Atomization free energy at 298.15 K (kcal/mol): -1744.865330598