Molecule SMILES: CC1(CC#N)CC(O)C1
Rotational constants A, B, C (GHz): 3.16768, 0.96238, 0.8799
Dipole moment mu (Debye): 3.6059
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1373.2974
Zero-point vibrational energy (Hartree): 0.169699
Internal energy at 0 K (Hartree): -403.15778
Internal energy at 298.15 K (Hartree): -403.14828
Enthalpy at 298.15 K (Hartree): -403.147335
Free energy at 298.15 K (Hartree): -403.192111
Heat capacity at 298.15 K (cal/mol K): 35.706
Atomization energy at 0 K (kcal/mol): -1932.058167897
Atomization energy at 298.15 K (kcal/mol): -1943.8722798401
Atomization enthalpy at 298.15 K (kcal/mol): -1955.133556354
Atomization free energy at 298.15 K (kcal/mol): -1797.352693394