Molecule SMILES: O=C1CC2CC2(C1)C#C
Rotational constants A, B, C (GHz): 3.60822, 1.18631, 1.02744
Dipole moment mu (Debye): 2.2763
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1164.7501
Zero-point vibrational energy (Hartree): 0.135082
Internal energy at 0 K (Hartree): -384.680557
Internal energy at 298.15 K (Hartree): -384.672536
Enthalpy at 298.15 K (Hartree): -384.671592
Free energy at 298.15 K (Hartree): -384.71313
Heat capacity at 298.15 K (cal/mol K): 31.383
Atomization energy at 0 K (kcal/mol): -1781.8858515621
Atomization energy at 298.15 K (kcal/mol): -1791.9630185931
Atomization enthalpy at 298.15 K (kcal/mol): -1801.445934601
Atomization free energy at 298.15 K (kcal/mol): -1666.4417658141