Molecule SMILES: CC(C#N)C1C(C)C1O
Rotational constants A, B, C (GHz): 2.39264, 1.23086, 0.94732
Dipole moment mu (Debye): 5.3252
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1299.3186
Zero-point vibrational energy (Hartree): 0.169374
Internal energy at 0 K (Hartree): -403.149613
Internal energy at 298.15 K (Hartree): -403.139502
Enthalpy at 298.15 K (Hartree): -403.138558
Free energy at 298.15 K (Hartree): -403.184727
Heat capacity at 298.15 K (cal/mol K): 36.724
Atomization energy at 0 K (kcal/mol): -1926.933301894
Atomization energy at 298.15 K (kcal/mol): -1938.3640058381
Atomization enthalpy at 298.15 K (kcal/mol): -1949.625909861
Atomization free energy at 298.15 K (kcal/mol): -1792.719166938