Molecule SMILES: CC1C(C#C)C1C1CO1
Rotational constants A, B, C (GHz): 1.97698, 1.67686, 1.24835
Dipole moment mu (Debye): 1.8868
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1110.8371
Zero-point vibrational energy (Hartree): 0.157345
Internal energy at 0 K (Hartree): -385.8175
Internal energy at 298.15 K (Hartree): -385.808314
Enthalpy at 298.15 K (Hartree): -385.807369
Free energy at 298.15 K (Hartree): -385.851272
Heat capacity at 298.15 K (cal/mol K): 34.41
Atomization energy at 0 K (kcal/mol): -1867.4761966351
Atomization energy at 298.15 K (kcal/mol): -1878.5994211691
Atomization enthalpy at 298.15 K (kcal/mol): -1889.267701678
Atomization free energy at 298.15 K (kcal/mol): -1739.4135324061