Molecule SMILES: CC1CC2C(O1)C2C#C
Rotational constants A, B, C (GHz): 2.71028, 1.38208, 1.201
Dipole moment mu (Debye): 1.4741
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1128.0231
Zero-point vibrational energy (Hartree): 0.158748
Internal energy at 0 K (Hartree): -385.850881
Internal energy at 298.15 K (Hartree): -385.842372
Enthalpy at 298.15 K (Hartree): -385.841428
Free energy at 298.15 K (Hartree): -385.883976
Heat capacity at 298.15 K (cal/mol K): 32.937
Atomization energy at 0 K (kcal/mol): -1888.4230745641
Atomization energy at 298.15 K (kcal/mol): -1899.9711226911
Atomization enthalpy at 298.15 K (kcal/mol): -1910.640030709
Atomization free energy at 298.15 K (kcal/mol): -1759.9355867421