Molecule SMILES: OC1CC11CC2CC12O
Rotational constants A, B, C (GHz): 2.83663, 1.34383, 1.15026
Dipole moment mu (Debye): 2.1481
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1127.1608
Zero-point vibrational energy (Hartree): 0.157806
Internal energy at 0 K (Hartree): -422.966422
Internal energy at 298.15 K (Hartree): -422.957745
Enthalpy at 298.15 K (Hartree): -422.9568
Free energy at 298.15 K (Hartree): -422.999329
Heat capacity at 298.15 K (cal/mol K): 33.922
Atomization energy at 0 K (kcal/mol): -1824.2502391701
Atomization energy at 298.15 K (kcal/mol): -1835.6922382761
Atomization enthalpy at 298.15 K (kcal/mol): -1846.360518785
Atomization free energy at 298.15 K (kcal/mol): -1695.3887559841