Molecule SMILES: CC1CC1C(=O)C#N
Rotational constants A, B, C (GHz): 4.05802, 1.29899, 1.23386
Dipole moment mu (Debye): 4.3481
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2893
LUMO energy (Hartree): -0.0836
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1022.1127
Zero-point vibrational energy (Hartree): 0.117836
Internal energy at 0 K (Hartree): -362.677467
Internal energy at 298.15 K (Hartree): -362.66939
Enthalpy at 298.15 K (Hartree): -362.668446
Free energy at 298.15 K (Hartree): -362.710342
Heat capacity at 298.15 K (cal/mol K): 28.697
Atomization energy at 0 K (kcal/mol): -1535.190728356
Atomization energy at 298.15 K (kcal/mol): -1543.4543943771
Atomization enthalpy at 298.15 K (kcal/mol): -1551.751945884
Atomization free energy at 298.15 K (kcal/mol): -1435.4406426981