Molecule SMILES: CC(=O)C1(C)CC2CN12
Rotational constants A, B, C (GHz): 2.41511, 1.51279, 1.39357
Dipole moment mu (Debye): 1.3377
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1071.3037
Zero-point vibrational energy (Hartree): 0.169071
Internal energy at 0 K (Hartree): -403.126408
Internal energy at 298.15 K (Hartree): -403.117245
Enthalpy at 298.15 K (Hartree): -403.116301
Free energy at 298.15 K (Hartree): -403.160348
Heat capacity at 298.15 K (cal/mol K): 34.524
Atomization energy at 0 K (kcal/mol): -1912.3719555491
Atomization energy at 298.15 K (kcal/mol): -1924.3975380251
Atomization enthalpy at 298.15 K (kcal/mol): -1935.659442048
Atomization free energy at 298.15 K (kcal/mol): -1777.421125027