Molecule SMILES: O=CCC1CC(O1)C#N
Rotational constants A, B, C (GHz): 5.54258, 0.72434, 0.68279
Dipole moment mu (Debye): 3.7722
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1566.3118
Zero-point vibrational energy (Hartree): 0.122653
Internal energy at 0 K (Hartree): -437.881558
Internal energy at 298.15 K (Hartree): -437.872651
Enthalpy at 298.15 K (Hartree): -437.871707
Free energy at 298.15 K (Hartree): -437.917081
Heat capacity at 298.15 K (cal/mol K): 30.446
Atomization energy at 0 K (kcal/mol): -1622.7357639641
Atomization energy at 298.15 K (kcal/mol): -1631.3671502591
Atomization enthalpy at 298.15 K (kcal/mol): -1640.257070262
Atomization free energy at 298.15 K (kcal/mol): -1515.264180061