Molecule SMILES: OC1CC1C#C
Rotational constants A, B, C (GHz): 6.3441, 3.06012, 2.36016
Dipole moment mu (Debye): 1.2269
Isotropic polarizability alpha (Bohr^3): 52.51
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 545.6297
Zero-point vibrational energy (Hartree): 0.094612
Internal energy at 0 K (Hartree): -269.177232
Internal energy at 298.15 K (Hartree): -269.17084
Enthalpy at 298.15 K (Hartree): -269.169895
Free energy at 298.15 K (Hartree): -269.206904
Heat capacity at 298.15 K (cal/mol K): 23.083
Atomization energy at 0 K (kcal/mol): -1177.931656895
Atomization energy at 298.15 K (kcal/mol): -1184.58638984
Atomization enthalpy at 298.15 K (kcal/mol): -1191.105580841
Atomization free energy at 298.15 K (kcal/mol): -1101.419484525