Molecule SMILES: CC12CCC1C2OC=O
Rotational constants A, B, C (GHz): 3.31094, 1.07687, 0.96189
Dipole moment mu (Debye): 4.2291
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1283.6235
Zero-point vibrational energy (Hartree): 0.158144
Internal energy at 0 K (Hartree): -423.022427
Internal energy at 298.15 K (Hartree): -423.013548
Enthalpy at 298.15 K (Hartree): -423.012604
Free energy at 298.15 K (Hartree): -423.056416
Heat capacity at 298.15 K (cal/mol K): 32.566
Atomization energy at 0 K (kcal/mol): -1859.3938807151
Atomization energy at 298.15 K (kcal/mol): -1870.7091230031
Atomization enthalpy at 298.15 K (kcal/mol): -1881.3780310211
Atomization free energy at 298.15 K (kcal/mol): -1731.2113622671