Molecule SMILES: CC12CCC(COC1)O2
Rotational constants A, B, C (GHz): 2.49197, 1.81209, 1.49621
Dipole moment mu (Debye): 0.6861
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1000.1138
Zero-point vibrational energy (Hartree): 0.185062
Internal energy at 0 K (Hartree): -424.24853
Internal energy at 298.15 K (Hartree): -424.240819
Enthalpy at 298.15 K (Hartree): -424.239875
Free energy at 298.15 K (Hartree): -424.280172
Heat capacity at 298.15 K (cal/mol K): 31.508
Atomization energy at 0 K (kcal/mol): -2000.9329282281
Atomization energy at 298.15 K (kcal/mol): -2014.7582065161
Atomization enthalpy at 298.15 K (kcal/mol): -2026.613106544
Atomization free energy at 298.15 K (kcal/mol): -1857.9066843851