Molecule SMILES: OC12CCC1C21CCO1
Rotational constants A, B, C (GHz): 2.84435, 1.52636, 1.23578
Dipole moment mu (Debye): 2.2454
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1071.2098
Zero-point vibrational energy (Hartree): 0.159336
Internal energy at 0 K (Hartree): -422.97007
Internal energy at 298.15 K (Hartree): -422.962051
Enthalpy at 298.15 K (Hartree): -422.961107
Free energy at 298.15 K (Hartree): -423.002546
Heat capacity at 298.15 K (cal/mol K): 31.395
Atomization energy at 0 K (kcal/mol): -1826.5393920021
Atomization energy at 298.15 K (kcal/mol): -1838.39429203
Atomization enthalpy at 298.15 K (kcal/mol): -1849.063200048
Atomization free energy at 298.15 K (kcal/mol): -1697.407452437