Molecule SMILES: OC(C#C)(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.07504, 1.45983, 1.24988
Dipole moment mu (Debye): 4.5954
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2904
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1102.7419
Zero-point vibrational energy (Hartree): 0.120845
Internal energy at 0 K (Hartree): -400.69376
Internal energy at 298.15 K (Hartree): -400.684083
Enthalpy at 298.15 K (Hartree): -400.683139
Free energy at 298.15 K (Hartree): -400.728788
Heat capacity at 298.15 K (cal/mol K): 34.494
Atomization energy at 0 K (kcal/mol): -1641.566681545
Atomization energy at 298.15 K (kcal/mol): -1649.715513419
Atomization enthalpy at 298.15 K (kcal/mol): -1658.605433422
Atomization free energy at 298.15 K (kcal/mol): -1534.0405043591