Molecule SMILES: CC1CC1(OC=O)C#N
Rotational constants A, B, C (GHz): 1.90113, 1.45342, 0.96258
Dipole moment mu (Debye): 4.53
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2916
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1233.1693
Zero-point vibrational energy (Hartree): 0.121766
Internal energy at 0 K (Hartree): -437.902481
Internal energy at 298.15 K (Hartree): -437.893252
Enthalpy at 298.15 K (Hartree): -437.892308
Free energy at 298.15 K (Hartree): -437.937039
Heat capacity at 298.15 K (cal/mol K): 32.312
Atomization energy at 0 K (kcal/mol): -1635.8651347711
Atomization energy at 298.15 K (kcal/mol): -1644.2944631681
Atomization enthalpy at 298.15 K (kcal/mol): -1653.1843831711
Atomization free energy at 298.15 K (kcal/mol): -1527.7880046831