Molecule SMILES: CC#CC1C2CCC12O
Rotational constants A, B, C (GHz): 3.1691, 0.96859, 0.8851
Dipole moment mu (Debye): 1.2863
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1409.6718
Zero-point vibrational energy (Hartree): 0.157619
Internal energy at 0 K (Hartree): -385.836549
Internal energy at 298.15 K (Hartree): -385.827037
Enthalpy at 298.15 K (Hartree): -385.826093
Free energy at 298.15 K (Hartree): -385.872685
Heat capacity at 298.15 K (cal/mol K): 34.625
Atomization energy at 0 K (kcal/mol): -1879.4296155761
Atomization energy at 298.15 K (kcal/mol): -1890.3482721761
Atomization enthalpy at 298.15 K (kcal/mol): -1901.017180194
Atomization free energy at 298.15 K (kcal/mol): -1752.8503826231