Molecule SMILES: O=CC12CCC1C2C#C
Rotational constants A, B, C (GHz): 2.59906, 1.38604, 1.10219
Dipole moment mu (Debye): 2.7819
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1131.0964
Zero-point vibrational energy (Hartree): 0.134358
Internal energy at 0 K (Hartree): -384.640919
Internal energy at 298.15 K (Hartree): -384.632475
Enthalpy at 298.15 K (Hartree): -384.63153
Free energy at 298.15 K (Hartree): -384.673997
Heat capacity at 298.15 K (cal/mol K): 31.726
Atomization energy at 0 K (kcal/mol): -1757.01264982
Atomization energy at 298.15 K (kcal/mol): -1766.824380544
Atomization enthalpy at 298.15 K (kcal/mol): -1776.306669043
Atomization free energy at 298.15 K (kcal/mol): -1641.8854561171