Molecule SMILES: CN1C(CO)CC1C=O
Rotational constants A, B, C (GHz): 3.04897, 0.95414, 0.84147
Dipole moment mu (Debye): 1.4153
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1413.3898
Zero-point vibrational energy (Hartree): 0.168979
Internal energy at 0 K (Hartree): -440.262428
Internal energy at 298.15 K (Hartree): -440.252543
Enthalpy at 298.15 K (Hartree): -440.251599
Free energy at 298.15 K (Hartree): -440.298238
Heat capacity at 298.15 K (cal/mol K): 35.111
Atomization energy at 0 K (kcal/mol): -1861.049876966
Atomization energy at 298.15 K (kcal/mol): -1872.621770435
Atomization enthalpy at 298.15 K (kcal/mol): -1883.883674458
Atomization free energy at 298.15 K (kcal/mol): -1727.016464602