Molecule SMILES: CC12COCC1C2C#C
Rotational constants A, B, C (GHz): 2.29569, 1.63163, 1.30282
Dipole moment mu (Debye): 2.04
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1074.0253
Zero-point vibrational energy (Hartree): 0.158641
Internal energy at 0 K (Hartree): -385.852176
Internal energy at 298.15 K (Hartree): -385.843543
Enthalpy at 298.15 K (Hartree): -385.842599
Free energy at 298.15 K (Hartree): -385.885041
Heat capacity at 298.15 K (cal/mol K): 33.162
Atomization energy at 0 K (kcal/mol): -1889.235698719
Atomization energy at 298.15 K (kcal/mol): -1900.70593573
Atomization enthalpy at 298.15 K (kcal/mol): -1911.374843748
Atomization free energy at 298.15 K (kcal/mol): -1760.603883827