Molecule SMILES: O=CC1(CC#N)CO1
Rotational constants A, B, C (GHz): 2.85885, 1.82301, 1.32053
Dipole moment mu (Debye): 5.5865
Isotropic polarizability alpha (Bohr^3): 58.89
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 906.7143
Zero-point vibrational energy (Hartree): 0.093419
Internal energy at 0 K (Hartree): -398.594039
Internal energy at 298.15 K (Hartree): -398.586287
Enthalpy at 298.15 K (Hartree): -398.585343
Free energy at 298.15 K (Hartree): -398.626845
Heat capacity at 298.15 K (cal/mol K): 26.767
Atomization energy at 0 K (kcal/mol): -1346.5056746551
Atomization energy at 298.15 K (kcal/mol): -1353.1955481041
Atomization enthalpy at 298.15 K (kcal/mol): -1360.307107601
Atomization free energy at 298.15 K (kcal/mol): -1259.8272289761