Molecule SMILES: CC1CC(O)(CO1)C#C
Rotational constants A, B, C (GHz): 3.3858, 1.1308, 1.08768
Dipole moment mu (Debye): 2.4559
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1203.5192
Zero-point vibrational energy (Hartree): 0.157161
Internal energy at 0 K (Hartree): -422.996449
Internal energy at 298.15 K (Hartree): -422.987085
Enthalpy at 298.15 K (Hartree): -422.986141
Free energy at 298.15 K (Hartree): -423.030469
Heat capacity at 298.15 K (cal/mol K): 35.387
Atomization energy at 0 K (kcal/mol): -1843.0924519131
Atomization energy at 298.15 K (kcal/mol): -1854.103352336
Atomization enthalpy at 298.15 K (kcal/mol): -1864.772260354
Atomization free energy at 298.15 K (kcal/mol): -1714.929386244