Molecule SMILES: OC1C2C3CC2C(=O)C13
Rotational constants A, B, C (GHz): 2.87693, 1.73775, 1.34461
Dipole moment mu (Debye): 2.039
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 959.0443
Zero-point vibrational energy (Hartree): 0.137587
Internal energy at 0 K (Hartree): -421.800934
Internal energy at 298.15 K (Hartree): -421.794062
Enthalpy at 298.15 K (Hartree): -421.793118
Free energy at 298.15 K (Hartree): -421.831982
Heat capacity at 298.15 K (cal/mol K): 28.037
Atomization energy at 0 K (kcal/mol): -1720.7476496921
Atomization energy at 298.15 K (kcal/mol): -1731.5451970551
Atomization enthalpy at 298.15 K (kcal/mol): -1741.028113063
Atomization free energy at 298.15 K (kcal/mol): -1604.090589047