Molecule SMILES: CC1CC(C#N)C1O
Rotational constants A, B, C (GHz): 4.22794, 1.44279, 1.24416
Dipole moment mu (Debye): 3.6356
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 997.0788
Zero-point vibrational energy (Hartree): 0.141967
Internal energy at 0 K (Hartree): -363.870551
Internal energy at 298.15 K (Hartree): -363.862333
Enthalpy at 298.15 K (Hartree): -363.861389
Free energy at 298.15 K (Hartree): -363.903093
Heat capacity at 298.15 K (cal/mol K): 30.244
Atomization energy at 0 K (kcal/mol): -1656.010056198
Atomization energy at 298.15 K (kcal/mol): -1665.962348938
Atomization enthalpy at 298.15 K (kcal/mol): -1675.445892455
Atomization free energy at 298.15 K (kcal/mol): -1542.6800482711