Molecule SMILES: CCC12OC3CC1C23C
Rotational constants A, B, C (GHz): 2.5778, 1.4639, 1.20582
Dipole moment mu (Debye): 1.7448
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1161.0831
Zero-point vibrational energy (Hartree): 0.18171
Internal energy at 0 K (Hartree): -387.03932
Internal energy at 298.15 K (Hartree): -387.030484
Enthalpy at 298.15 K (Hartree): -387.02954
Free energy at 298.15 K (Hartree): -387.072756
Heat capacity at 298.15 K (cal/mol K): 33.872
Atomization energy at 0 K (kcal/mol): -2006.327623101
Atomization energy at 298.15 K (kcal/mol): -2019.447581273
Atomization enthalpy at 298.15 K (kcal/mol): -2031.302481301
Atomization free energy at 298.15 K (kcal/mol): -1864.683154076