Molecule SMILES: CC12OC1CC(=C2)C#C
Rotational constants A, B, C (GHz): 4.18024, 1.08748, 0.94802
Dipole moment mu (Debye): 1.7212
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1246.4849
Zero-point vibrational energy (Hartree): 0.134277
Internal energy at 0 K (Hartree): -384.65914
Internal energy at 298.15 K (Hartree): -384.650846
Enthalpy at 298.15 K (Hartree): -384.649902
Free energy at 298.15 K (Hartree): -384.691693
Heat capacity at 298.15 K (cal/mol K): 32.151
Atomization energy at 0 K (kcal/mol): -1768.446491309
Atomization energy at 298.15 K (kcal/mol): -1778.352348383
Atomization enthalpy at 298.15 K (kcal/mol): -1787.835264391
Atomization free energy at 298.15 K (kcal/mol): -1652.989855381