Molecule SMILES: O=CC1CC2CC12C#C
Rotational constants A, B, C (GHz): 2.7807, 1.30604, 1.09529
Dipole moment mu (Debye): 2.1565
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1140.2549
Zero-point vibrational energy (Hartree): 0.134082
Internal energy at 0 K (Hartree): -384.638148
Internal energy at 298.15 K (Hartree): -384.629658
Enthalpy at 298.15 K (Hartree): -384.628713
Free energy at 298.15 K (Hartree): -384.671529
Heat capacity at 298.15 K (cal/mol K): 31.88
Atomization energy at 0 K (kcal/mol): -1755.2738223811
Atomization energy at 298.15 K (kcal/mol): -1765.0566876911
Atomization enthalpy at 298.15 K (kcal/mol): -1774.53897619
Atomization free energy at 298.15 K (kcal/mol): -1640.336763905