Molecule SMILES: CN1CCC(=O)C1=O
Rotational constants A, B, C (GHz): 3.30139, 2.05835, 1.29863
Dipole moment mu (Debye): 5.7673
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 901.6417
Zero-point vibrational energy (Hartree): 0.119157
Internal energy at 0 K (Hartree): -399.855876
Internal energy at 298.15 K (Hartree): -399.8481
Enthalpy at 298.15 K (Hartree): -399.847156
Free energy at 298.15 K (Hartree): -399.888994
Heat capacity at 298.15 K (cal/mol K): 27.016
Atomization energy at 0 K (kcal/mol): -1510.4681287741
Atomization energy at 298.15 K (kcal/mol): -1518.920047495
Atomization enthalpy at 298.15 K (kcal/mol): -1527.217599002
Atomization free energy at 298.15 K (kcal/mol): -1410.614504131