Molecule SMILES: O=C1CC2CC2(O1)C#C
Rotational constants A, B, C (GHz): 3.36466, 1.32033, 1.09542
Dipole moment mu (Debye): 4.154
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1087.9528
Zero-point vibrational energy (Hartree): 0.111764
Internal energy at 0 K (Hartree): -420.621201
Internal energy at 298.15 K (Hartree): -420.613628
Enthalpy at 298.15 K (Hartree): -420.612684
Free energy at 298.15 K (Hartree): -420.653312
Heat capacity at 298.15 K (cal/mol K): 29.338
Atomization energy at 0 K (kcal/mol): -1608.3061945091
Atomization energy at 298.15 K (kcal/mol): -1616.8867525751
Atomization enthalpy at 298.15 K (kcal/mol): -1625.183676573
Atomization free energy at 298.15 K (kcal/mol): -1505.6871377031