Molecule SMILES: CC1C(C#N)C1(C)CO
Rotational constants A, B, C (GHz): 2.22894, 1.221, 1.00941
Dipole moment mu (Debye): 4.3863
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1280.8352
Zero-point vibrational energy (Hartree): 0.168875
Internal energy at 0 K (Hartree): -403.15554
Internal energy at 298.15 K (Hartree): -403.145148
Enthalpy at 298.15 K (Hartree): -403.144204
Free energy at 298.15 K (Hartree): -403.190851
Heat capacity at 298.15 K (cal/mol K): 37.278
Atomization energy at 0 K (kcal/mol): -1930.652547737
Atomization energy at 298.15 K (kcal/mol): -1941.9069216521
Atomization enthalpy at 298.15 K (kcal/mol): -1953.168825675
Atomization free energy at 298.15 K (kcal/mol): -1796.562032054