Molecule SMILES: C1CC1(CC(=O)C#N)O
Rotational constants A, B, C (GHz): 2.55925, 1.28826, 1.01183
Dipole moment mu (Debye): 2.62
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): -0.093
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1176.0514
Zero-point vibrational energy (Hartree): 0.121755
Internal energy at 0 K (Hartree): -437.884717
Internal energy at 298.15 K (Hartree): -437.875601
Enthalpy at 298.15 K (Hartree): -437.874657
Free energy at 298.15 K (Hartree): -437.919524
Heat capacity at 298.15 K (cal/mol K): 32.797
Atomization energy at 0 K (kcal/mol): -1624.7180648951
Atomization energy at 298.15 K (kcal/mol): -1633.2183018091
Atomization enthalpy at 298.15 K (kcal/mol): -1642.108221812
Atomization free energy at 298.15 K (kcal/mol): -1516.7971845481