Molecule SMILES: CC12CCCC(O1)C=C2
Rotational constants A, B, C (GHz): 2.59719, 1.80272, 1.50553
Dipole moment mu (Debye): 1.4315
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 999.3873
Zero-point vibrational energy (Hartree): 0.184817
Internal energy at 0 K (Hartree): -387.114686
Internal energy at 298.15 K (Hartree): -387.107113
Enthalpy at 298.15 K (Hartree): -387.106169
Free energy at 298.15 K (Hartree): -387.145949
Heat capacity at 298.15 K (cal/mol K): 31.84
Atomization energy at 0 K (kcal/mol): -2053.6204663951
Atomization energy at 298.15 K (kcal/mol): -2067.5329684341
Atomization enthalpy at 298.15 K (kcal/mol): -2079.387868462
Atomization free energy at 298.15 K (kcal/mol): -1910.612420313