Molecule SMILES: CC1CC1(O)C(=O)C#N
Rotational constants A, B, C (GHz): 3.0311, 1.16898, 0.9821
Dipole moment mu (Debye): 4.2617
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): -0.0864
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1215.2067
Zero-point vibrational energy (Hartree): 0.121414
Internal energy at 0 K (Hartree): -437.893139
Internal energy at 298.15 K (Hartree): -437.883754
Enthalpy at 298.15 K (Hartree): -437.88281
Free energy at 298.15 K (Hartree): -437.927573
Heat capacity at 298.15 K (cal/mol K): 33.605
Atomization energy at 0 K (kcal/mol): -1630.0029456931
Atomization energy at 298.15 K (kcal/mol): -1638.334382686
Atomization enthalpy at 298.15 K (kcal/mol): -1647.2243026891
Atomization free energy at 298.15 K (kcal/mol): -1521.848004489