Molecule SMILES: CC(C#N)C1CC1(C)O
Rotational constants A, B, C (GHz): 2.33152, 1.1691, 0.94384
Dipole moment mu (Debye): 4.8271
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1328.6564
Zero-point vibrational energy (Hartree): 0.168422
Internal energy at 0 K (Hartree): -403.154856
Internal energy at 298.15 K (Hartree): -403.144698
Enthalpy at 298.15 K (Hartree): -403.143754
Free energy at 298.15 K (Hartree): -403.189981
Heat capacity at 298.15 K (cal/mol K): 37.392
Atomization energy at 0 K (kcal/mol): -1930.223331581
Atomization energy at 298.15 K (kcal/mol): -1941.6245426021
Atomization enthalpy at 298.15 K (kcal/mol): -1952.886446625
Atomization free energy at 298.15 K (kcal/mol): -1796.016099224