Molecule SMILES: CC12C(C=O)C1C1CN21
Rotational constants A, B, C (GHz): 2.43252, 1.64748, 1.25357
Dipole moment mu (Debye): 2.8444
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1056.8695
Zero-point vibrational energy (Hartree): 0.146236
Internal energy at 0 K (Hartree): -401.862463
Internal energy at 298.15 K (Hartree): -401.854179
Enthalpy at 298.15 K (Hartree): -401.853234
Free energy at 298.15 K (Hartree): -401.895367
Heat capacity at 298.15 K (cal/mol K): 31.387
Atomization energy at 0 K (kcal/mol): -1747.0867124581
Atomization energy at 298.15 K (kcal/mol): -1757.886769857
Atomization enthalpy at 298.15 K (kcal/mol): -1767.962054361
Atomization free energy at 298.15 K (kcal/mol): -1624.8567443841