Molecule SMILES: NC(=O)C12CCC1OC2
Rotational constants A, B, C (GHz): 2.72701, 1.52389, 1.16578
Dipole moment mu (Debye): 2.586
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1076.2537
Zero-point vibrational energy (Hartree): 0.147772
Internal energy at 0 K (Hartree): -439.081915
Internal energy at 298.15 K (Hartree): -439.073258
Enthalpy at 298.15 K (Hartree): -439.072314
Free energy at 298.15 K (Hartree): -439.116622
Heat capacity at 298.15 K (cal/mol K): 31.755
Atomization energy at 0 K (kcal/mol): -1748.118964763
Atomization energy at 298.15 K (kcal/mol): -1758.6843337961
Atomization enthalpy at 298.15 K (kcal/mol): -1768.760245809
Atomization free energy at 298.15 K (kcal/mol): -1626.764371744