Molecule SMILES: CCOC12CC1(O)CC2
Rotational constants A, B, C (GHz): 3.17521, 1.00623, 0.89363
Dipole moment mu (Debye): 1.8567
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1411.3475
Zero-point vibrational energy (Hartree): 0.180086
Internal energy at 0 K (Hartree): -424.185652
Internal energy at 298.15 K (Hartree): -424.175785
Enthalpy at 298.15 K (Hartree): -424.17484
Free energy at 298.15 K (Hartree): -424.22092
Heat capacity at 298.15 K (cal/mol K): 36.201
Atomization energy at 0 K (kcal/mol): -1961.4764173261
Atomization energy at 298.15 K (kcal/mol): -1973.9487862101
Atomization enthalpy at 298.15 K (kcal/mol): -1985.803058729
Atomization free energy at 298.15 K (kcal/mol): -1820.7255211171