Molecule SMILES: O=CC1(CC2CC12)C#C
Rotational constants A, B, C (GHz): 2.29506, 1.65701, 1.19842
Dipole moment mu (Debye): 2.3863
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1067.5964
Zero-point vibrational energy (Hartree): 0.133987
Internal energy at 0 K (Hartree): -384.63087
Internal energy at 298.15 K (Hartree): -384.62245
Enthalpy at 298.15 K (Hartree): -384.621506
Free energy at 298.15 K (Hartree): -384.66389
Heat capacity at 298.15 K (cal/mol K): 31.964
Atomization energy at 0 K (kcal/mol): -1750.7068118791
Atomization energy at 298.15 K (kcal/mol): -1760.5336028191
Atomization enthalpy at 298.15 K (kcal/mol): -1770.016518827
Atomization free energy at 298.15 K (kcal/mol): -1635.543222654