Molecule SMILES: CC1(CN1C=O)C1CC1
Rotational constants A, B, C (GHz): 2.0971, 1.54653, 1.09284
Dipole moment mu (Debye): 3.848
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1184.3316
Zero-point vibrational energy (Hartree): 0.169596
Internal energy at 0 K (Hartree): -403.131442
Internal energy at 298.15 K (Hartree): -403.12222
Enthalpy at 298.15 K (Hartree): -403.121276
Free energy at 298.15 K (Hartree): -403.165441
Heat capacity at 298.15 K (cal/mol K): 34.378
Atomization energy at 0 K (kcal/mol): -1915.530835855
Atomization energy at 298.15 K (kcal/mol): -1927.5193953001
Atomization enthalpy at 298.15 K (kcal/mol): -1938.781299323
Atomization free energy at 298.15 K (kcal/mol): -1780.617028364