Molecule SMILES: C1CC1(C#N)O
Rotational constants A, B, C (GHz): 6.09849, 3.15469, 2.5059
Dipole moment mu (Debye): 3.5524
Isotropic polarizability alpha (Bohr^3): 47.42
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 521.6025
Zero-point vibrational energy (Hartree): 0.084237
Internal energy at 0 K (Hartree): -285.282853
Internal energy at 298.15 K (Hartree): -285.276998
Enthalpy at 298.15 K (Hartree): -285.276054
Free energy at 298.15 K (Hartree): -285.311886
Heat capacity at 298.15 K (cal/mol K): 21.226
Atomization energy at 0 K (kcal/mol): -1095.60561364
Atomization energy at 298.15 K (kcal/mol): -1101.708138665
Atomization enthalpy at 298.15 K (kcal/mol): -1107.63496117
Atomization free energy at 298.15 K (kcal/mol): -1025.069836986