Molecule SMILES: NC(=O)C1CN1CC=O
Rotational constants A, B, C (GHz): 3.58211, 0.87012, 0.78757
Dipole moment mu (Debye): 5.5311
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1438.1472
Zero-point vibrational energy (Hartree): 0.133567
Internal energy at 0 K (Hartree): -455.148597
Internal energy at 298.15 K (Hartree): -455.138884
Enthalpy at 298.15 K (Hartree): -455.13794
Free energy at 298.15 K (Hartree): -455.184738
Heat capacity at 298.15 K (cal/mol K): 33.5
Atomization energy at 0 K (kcal/mol): -1641.358348557
Atomization energy at 298.15 K (kcal/mol): -1650.371887833
Atomization enthalpy at 298.15 K (kcal/mol): -1659.854803841
Atomization free energy at 298.15 K (kcal/mol): -1527.280977411