Molecule SMILES: CC12CCC1(O)C2C#C
Rotational constants A, B, C (GHz): 2.52418, 1.46297, 1.20849
Dipole moment mu (Debye): 0.9329
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1116.5843
Zero-point vibrational energy (Hartree): 0.156766
Internal energy at 0 K (Hartree): -385.833948
Internal energy at 298.15 K (Hartree): -385.824729
Enthalpy at 298.15 K (Hartree): -385.823785
Free energy at 298.15 K (Hartree): -385.867206
Heat capacity at 298.15 K (cal/mol K): 35.538
Atomization energy at 0 K (kcal/mol): -1877.7974646671
Atomization energy at 298.15 K (kcal/mol): -1888.8999814041
Atomization enthalpy at 298.15 K (kcal/mol): -1899.568889422
Atomization free energy at 298.15 K (kcal/mol): -1749.4122608121