Molecule SMILES: OCC12C3CC1CC2C3
Rotational constants A, B, C (GHz): 2.66217, 1.46093, 1.43647
Dipole moment mu (Debye): 1.4906
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1061.7855
Zero-point vibrational energy (Hartree): 0.184018
Internal energy at 0 K (Hartree): -387.046928
Internal energy at 298.15 K (Hartree): -387.038907
Enthalpy at 298.15 K (Hartree): -387.037962
Free energy at 298.15 K (Hartree): -387.079349
Heat capacity at 298.15 K (cal/mol K): 31.897
Atomization energy at 0 K (kcal/mol): -2011.101711573
Atomization energy at 298.15 K (kcal/mol): -2024.73308958
Atomization enthalpy at 298.15 K (kcal/mol): -2036.587362099
Atomization free energy at 298.15 K (kcal/mol): -1868.8203209131