Molecule SMILES: CC1C=C(CC1O)C#C
Rotational constants A, B, C (GHz): 3.25136, 1.07477, 0.91332
Dipole moment mu (Debye): 1.0625
Isotropic polarizability alpha (Bohr^3): 88.11
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1319.9469
Zero-point vibrational energy (Hartree): 0.158084
Internal energy at 0 K (Hartree): -385.876766
Internal energy at 298.15 K (Hartree): -385.867672
Enthalpy at 298.15 K (Hartree): -385.866728
Free energy at 298.15 K (Hartree): -385.91029
Heat capacity at 298.15 K (cal/mol K): 34.96
Atomization energy at 0 K (kcal/mol): -1904.666145029
Atomization energy at 298.15 K (kcal/mol): -1915.8471003911
Atomization enthalpy at 298.15 K (kcal/mol): -1926.516008409
Atomization free energy at 298.15 K (kcal/mol): -1776.447858568