Molecule SMILES: CC(NC=O)C1CN1
Rotational constants A, B, C (GHz): 2.58502, 1.83069, 1.2069
Dipole moment mu (Debye): 4.1649
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1023.5989
Zero-point vibrational energy (Hartree): 0.154066
Internal energy at 0 K (Hartree): -381.122666
Internal energy at 298.15 K (Hartree): -381.114051
Enthalpy at 298.15 K (Hartree): -381.113107
Free energy at 298.15 K (Hartree): -381.155977
Heat capacity at 298.15 K (cal/mol K): 30.992
Atomization energy at 0 K (kcal/mol): -1665.267696475
Atomization energy at 298.15 K (kcal/mol): -1675.858793377
Atomization enthalpy at 298.15 K (kcal/mol): -1685.935332899
Atomization free energy at 298.15 K (kcal/mol): -1545.426655164