Molecule SMILES: NC(=O)C1CCC1=O
Rotational constants A, B, C (GHz): 3.23763, 1.87782, 1.275
Dipole moment mu (Debye): 1.7488
Isotropic polarizability alpha (Bohr^3): 62.48
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 919.2016
Zero-point vibrational energy (Hartree): 0.11848
Internal energy at 0 K (Hartree): -399.846588
Internal energy at 298.15 K (Hartree): -399.838893
Enthalpy at 298.15 K (Hartree): -399.837948
Free energy at 298.15 K (Hartree): -399.879192
Heat capacity at 298.15 K (cal/mol K): 28.161
Atomization energy at 0 K (kcal/mol): -1504.639825182
Atomization energy at 298.15 K (kcal/mol): -1513.142572132
Atomization enthalpy at 298.15 K (kcal/mol): -1521.43949613
Atomization free energy at 298.15 K (kcal/mol): -1404.463660913