Molecule SMILES: CC1C(O)C1C#CC#C
Rotational constants A, B, C (GHz): 3.35178, 0.81064, 0.77601
Dipole moment mu (Debye): 1.1318
Isotropic polarizability alpha (Bohr^3): 93.65
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1526.0771
Zero-point vibrational energy (Hartree): 0.132716
Internal energy at 0 K (Hartree): -384.62258
Internal energy at 298.15 K (Hartree): -384.612656
Enthalpy at 298.15 K (Hartree): -384.611712
Free energy at 298.15 K (Hartree): -384.65781
Heat capacity at 298.15 K (cal/mol K): 35.699
Atomization energy at 0 K (kcal/mol): -1745.5047622691
Atomization energy at 298.15 K (kcal/mol): -1754.387779673
Atomization enthalpy at 298.15 K (kcal/mol): -1763.870695681
Atomization free energy at 298.15 K (kcal/mol): -1631.727967934