Molecule SMILES: NC(=O)C12CCC1C2O
Rotational constants A, B, C (GHz): 2.70363, 1.3347, 1.14931
Dipole moment mu (Debye): 2.5935
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1127.8633
Zero-point vibrational energy (Hartree): 0.14769
Internal energy at 0 K (Hartree): -439.088572
Internal energy at 298.15 K (Hartree): -439.079747
Enthalpy at 298.15 K (Hartree): -439.078802
Free energy at 298.15 K (Hartree): -439.121996
Heat capacity at 298.15 K (cal/mol K): 33.422
Atomization energy at 0 K (kcal/mol): -1752.296292176
Atomization energy at 298.15 K (kcal/mol): -1762.7562396971
Atomization enthalpy at 298.15 K (kcal/mol): -1772.831524201
Atomization free energy at 298.15 K (kcal/mol): -1630.1366051101