Molecule SMILES: CN=C1CC(CO1)C#C
Rotational constants A, B, C (GHz): 5.66776, 0.86031, 0.77307
Dipole moment mu (Debye): 2.024
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1462.5963
Zero-point vibrational energy (Hartree): 0.146705
Internal energy at 0 K (Hartree): -401.933218
Internal energy at 298.15 K (Hartree): -401.923981
Enthalpy at 298.15 K (Hartree): -401.923037
Free energy at 298.15 K (Hartree): -401.968439
Heat capacity at 298.15 K (cal/mol K): 33.057
Atomization energy at 0 K (kcal/mol): -1791.486111753
Atomization energy at 298.15 K (kcal/mol): -1801.6881530751
Atomization enthalpy at 298.15 K (kcal/mol): -1811.764065088
Atomization free energy at 298.15 K (kcal/mol): -1670.710082032