Molecule SMILES: C1CCC2(C1)C=CCO2
Rotational constants A, B, C (GHz): 3.57726, 1.24562, 1.20666
Dipole moment mu (Debye): 1.26
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1148.7288
Zero-point vibrational energy (Hartree): 0.184392
Internal energy at 0 K (Hartree): -387.114087
Internal energy at 298.15 K (Hartree): -387.105987
Enthalpy at 298.15 K (Hartree): -387.105043
Free energy at 298.15 K (Hartree): -387.147654
Heat capacity at 298.15 K (cal/mol K): 31.456
Atomization energy at 0 K (kcal/mol): -2053.244588504
Atomization energy at 298.15 K (kcal/mol): -2066.8263933001
Atomization enthalpy at 298.15 K (kcal/mol): -2078.681293328
Atomization free energy at 298.15 K (kcal/mol): -1911.682323158