Molecule SMILES: CC1COC2CC12CO
Rotational constants A, B, C (GHz): 2.45185, 1.4784, 1.11021
Dipole moment mu (Debye): 1.884
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1163.1427
Zero-point vibrational energy (Hartree): 0.182543
Internal energy at 0 K (Hartree): -424.21064
Internal energy at 298.15 K (Hartree): -424.201602
Enthalpy at 298.15 K (Hartree): -424.200658
Free energy at 298.15 K (Hartree): -424.244126
Heat capacity at 298.15 K (cal/mol K): 34.582
Atomization energy at 0 K (kcal/mol): -1977.1566122181
Atomization energy at 298.15 K (kcal/mol): -1990.149186063
Atomization enthalpy at 298.15 K (kcal/mol): -2002.004086091
Atomization free energy at 298.15 K (kcal/mol): -1835.287494971