Molecule SMILES: CC1C2C3OC3C12C#C
Rotational constants A, B, C (GHz): 2.80205, 1.49411, 1.20344
Dipole moment mu (Debye): 1.3066
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1068.7174
Zero-point vibrational energy (Hartree): 0.133355
Internal energy at 0 K (Hartree): -384.572387
Internal energy at 298.15 K (Hartree): -384.563973
Enthalpy at 298.15 K (Hartree): -384.563029
Free energy at 298.15 K (Hartree): -384.605551
Heat capacity at 298.15 K (cal/mol K): 32.186
Atomization energy at 0 K (kcal/mol): -1714.008203032
Atomization energy at 298.15 K (kcal/mol): -1723.838759026
Atomization enthalpy at 298.15 K (kcal/mol): -1733.321675034
Atomization free energy at 298.15 K (kcal/mol): -1598.934975103