Molecule SMILES: O=CC12CC1(OC2)C#C
Rotational constants A, B, C (GHz): 2.4996, 1.40511, 1.1436
Dipole moment mu (Debye): 2.4804
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1091.4206
Zero-point vibrational energy (Hartree): 0.109961
Internal energy at 0 K (Hartree): -420.55604
Internal energy at 298.15 K (Hartree): -420.547818
Enthalpy at 298.15 K (Hartree): -420.546874
Free energy at 298.15 K (Hartree): -420.588993
Heat capacity at 298.15 K (cal/mol K): 30.545
Atomization energy at 0 K (kcal/mol): -1567.4170805601
Atomization energy at 298.15 K (kcal/mol): -1575.590385285
Atomization enthalpy at 298.15 K (kcal/mol): -1583.887309283
Atomization free energy at 298.15 K (kcal/mol): -1465.326386332