Molecule SMILES: CC1CC2(O1)C1COC21
Rotational constants A, B, C (GHz): 4.45947, 1.07062, 1.04143
Dipole moment mu (Debye): 1.4724
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1227.1567
Zero-point vibrational energy (Hartree): 0.158386
Internal energy at 0 K (Hartree): -422.95763
Internal energy at 298.15 K (Hartree): -422.949489
Enthalpy at 298.15 K (Hartree): -422.948545
Free energy at 298.15 K (Hartree): -422.990734
Heat capacity at 298.15 K (cal/mol K): 31.188
Atomization energy at 0 K (kcal/mol): -1818.7331800421
Atomization energy at 298.15 K (kcal/mol): -1830.5115239721
Atomization enthalpy at 298.15 K (kcal/mol): -1841.1804319901
Atomization free energy at 298.15 K (kcal/mol): -1689.995316129