Molecule SMILES: CC12CC1OC1CC1O2
Rotational constants A, B, C (GHz): 3.06468, 1.63364, 1.31973
Dipole moment mu (Debye): 1.511
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1019.495
Zero-point vibrational energy (Hartree): 0.158954
Internal energy at 0 K (Hartree): -422.98499
Internal energy at 298.15 K (Hartree): -422.977328
Enthalpy at 298.15 K (Hartree): -422.976384
Free energy at 298.15 K (Hartree): -423.016637
Heat capacity at 298.15 K (cal/mol K): 31.146
Atomization energy at 0 K (kcal/mol): -1835.9018262821
Atomization energy at 298.15 K (kcal/mol): -1847.980747023
Atomization enthalpy at 298.15 K (kcal/mol): -1858.649655041
Atomization free energy at 298.15 K (kcal/mol): -1706.249681756