Molecule SMILES: OC1CCC2CC12C#C
Rotational constants A, B, C (GHz): 2.41816, 1.54729, 1.16492
Dipole moment mu (Debye): 1.9471
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1115.7868
Zero-point vibrational energy (Hartree): 0.159118
Internal energy at 0 K (Hartree): -385.857084
Internal energy at 298.15 K (Hartree): -385.848495
Enthalpy at 298.15 K (Hartree): -385.847551
Free energy at 298.15 K (Hartree): -385.889892
Heat capacity at 298.15 K (cal/mol K): 33.754
Atomization energy at 0 K (kcal/mol): -1892.315512891
Atomization energy at 298.15 K (kcal/mol): -1903.8133602981
Atomization enthalpy at 298.15 K (kcal/mol): -1914.482268316
Atomization free energy at 298.15 K (kcal/mol): -1763.647929986