Molecule SMILES: CN(C=O)C1CC1
Rotational constants A, B, C (GHz): 5.21453, 1.86628, 1.48246
Dipole moment mu (Debye): 3.8044
Isotropic polarizability alpha (Bohr^3): 62.16
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 829.085
Zero-point vibrational energy (Hartree): 0.136585
Internal energy at 0 K (Hartree): -325.784331
Internal energy at 298.15 K (Hartree): -325.776816
Enthalpy at 298.15 K (Hartree): -325.775871
Free energy at 298.15 K (Hartree): -325.816093
Heat capacity at 298.15 K (cal/mol K): 26.632
Atomization energy at 0 K (kcal/mol): -1505.754281166
Atomization energy at 298.15 K (kcal/mol): -1515.25853248
Atomization enthalpy at 298.15 K (kcal/mol): -1524.149079992
Atomization free energy at 298.15 K (kcal/mol): -1401.061934624