Molecule SMILES: CC1C2C(O)C2C1C#C
Rotational constants A, B, C (GHz): 2.15883, 1.6247, 1.42162
Dipole moment mu (Debye): 1.6388
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1047.6175
Zero-point vibrational energy (Hartree): 0.157897
Internal energy at 0 K (Hartree): -385.822544
Internal energy at 298.15 K (Hartree): -385.813627
Enthalpy at 298.15 K (Hartree): -385.812683
Free energy at 298.15 K (Hartree): -385.855528
Heat capacity at 298.15 K (cal/mol K): 34.58
Atomization energy at 0 K (kcal/mol): -1870.641352031
Atomization energy at 298.15 K (kcal/mol): -1881.9333764861
Atomization enthalpy at 298.15 K (kcal/mol): -1892.602284504
Atomization free energy at 298.15 K (kcal/mol): -1742.08421071