Molecule SMILES: CC12CC3OC1C23
Rotational constants A, B, C (GHz): 5.48083, 2.78107, 2.42181
Dipole moment mu (Debye): 1.8699
Isotropic polarizability alpha (Bohr^3): 59.89
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 610.8271
Zero-point vibrational energy (Hartree): 0.125444
Internal energy at 0 K (Hartree): -308.450468
Internal energy at 298.15 K (Hartree): -308.444698
Enthalpy at 298.15 K (Hartree): -308.443754
Free energy at 298.15 K (Hartree): -308.479605
Heat capacity at 298.15 K (cal/mol K): 22.938
Atomization energy at 0 K (kcal/mol): -1445.199035157
Atomization energy at 298.15 K (kcal/mol): -1454.9103644411
Atomization enthalpy at 298.15 K (kcal/mol): -1463.208543457
Atomization free energy at 298.15 K (kcal/mol): -1345.853065295