Molecule SMILES: O=C(C#N)C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.06805, 1.32394, 1.08643
Dipole moment mu (Debye): 3.9421
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2854
LUMO energy (Hartree): -0.088
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1109.7686
Zero-point vibrational energy (Hartree): 0.124742
Internal energy at 0 K (Hartree): -400.716647
Internal energy at 298.15 K (Hartree): -400.708864
Enthalpy at 298.15 K (Hartree): -400.70792
Free energy at 298.15 K (Hartree): -400.74983
Heat capacity at 298.15 K (cal/mol K): 28.736
Atomization energy at 0 K (kcal/mol): -1655.928480028
Atomization energy at 298.15 K (kcal/mol): -1665.2658139481
Atomization enthalpy at 298.15 K (kcal/mol): -1674.155733951
Atomization free energy at 298.15 K (kcal/mol): -1547.244548737