Molecule SMILES: CC1CC(O)(C#N)C1O
Rotational constants A, B, C (GHz): 2.05977, 1.46077, 1.35311
Dipole moment mu (Debye): 3.3493
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1089.7876
Zero-point vibrational energy (Hartree): 0.145648
Internal energy at 0 K (Hartree): -439.083206
Internal energy at 298.15 K (Hartree): -439.073692
Enthalpy at 298.15 K (Hartree): -439.072747
Free energy at 298.15 K (Hartree): -439.1171
Heat capacity at 298.15 K (cal/mol K): 35.269
Atomization energy at 0 K (kcal/mol): -1748.9290788821
Atomization energy at 298.15 K (kcal/mol): -1758.956672702
Atomization enthalpy at 298.15 K (kcal/mol): -1769.031957206
Atomization free energy at 298.15 K (kcal/mol): -1627.064321046