Molecule SMILES: CC1CN(C=O)C1C
Rotational constants A, B, C (GHz): 3.68682, 1.4264, 1.12583
Dipole moment mu (Debye): 4.3808
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1091.3423
Zero-point vibrational energy (Hartree): 0.16492
Internal energy at 0 K (Hartree): -365.082868
Internal energy at 298.15 K (Hartree): -365.074082
Enthalpy at 298.15 K (Hartree): -365.073138
Free energy at 298.15 K (Hartree): -365.116907
Heat capacity at 298.15 K (cal/mol K): 31.324
Atomization energy at 0 K (kcal/mol): -1788.898264637
Atomization energy at 298.15 K (kcal/mol): -1800.271237753
Atomization enthalpy at 298.15 K (kcal/mol): -1810.94077328
Atomization free energy at 298.15 K (kcal/mol): -1663.136675911