Molecule SMILES: O=CC1(CCC#N)CO1
Rotational constants A, B, C (GHz): 2.86432, 0.96396, 0.78956
Dipole moment mu (Debye): 4.9132
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1397.3808
Zero-point vibrational energy (Hartree): 0.122105
Internal energy at 0 K (Hartree): -437.887795
Internal energy at 298.15 K (Hartree): -437.878717
Enthalpy at 298.15 K (Hartree): -437.877772
Free energy at 298.15 K (Hartree): -437.922703
Heat capacity at 298.15 K (cal/mol K): 31.589
Atomization energy at 0 K (kcal/mol): -1626.6495375971
Atomization energy at 298.15 K (kcal/mol): -1635.1736198531
Atomization enthalpy at 298.15 K (kcal/mol): -1644.062912347
Atomization free energy at 298.15 K (kcal/mol): -1518.792035659