Molecule SMILES: CC1(CC2CC2O1)C#C
Rotational constants A, B, C (GHz): 2.87287, 1.40859, 1.24656
Dipole moment mu (Debye): 1.3962
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1096.9476
Zero-point vibrational energy (Hartree): 0.158015
Internal energy at 0 K (Hartree): -385.845578
Internal energy at 298.15 K (Hartree): -385.837101
Enthalpy at 298.15 K (Hartree): -385.836157
Free energy at 298.15 K (Hartree): -385.878321
Heat capacity at 298.15 K (cal/mol K): 33.487
Atomization energy at 0 K (kcal/mol): -1885.0953943371
Atomization energy at 298.15 K (kcal/mol): -1896.6635227521
Atomization enthalpy at 298.15 K (kcal/mol): -1907.33243077
Atomization free energy at 298.15 K (kcal/mol): -1756.3870233471