Molecule SMILES: CC1CC1C(CO)C#N
Rotational constants A, B, C (GHz): 2.30453, 1.1271, 0.8326
Dipole moment mu (Debye): 3.6355
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1411.3729
Zero-point vibrational energy (Hartree): 0.169896
Internal energy at 0 K (Hartree): -403.148676
Internal energy at 298.15 K (Hartree): -403.138687
Enthalpy at 298.15 K (Hartree): -403.137743
Free energy at 298.15 K (Hartree): -403.184119
Heat capacity at 298.15 K (cal/mol K): 36.03
Atomization energy at 0 K (kcal/mol): -1926.3453259611
Atomization energy at 298.15 K (kcal/mol): -1937.8525860031
Atomization enthalpy at 298.15 K (kcal/mol): -1949.114490026
Atomization free energy at 298.15 K (kcal/mol): -1792.3376414661