Molecule SMILES: CCOC1CC2C(O)C12
Rotational constants A, B, C (GHz): 3.18578, 1.08251, 0.95223
Dipole moment mu (Debye): 2.5275
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1334.6787
Zero-point vibrational energy (Hartree): 0.182041
Internal energy at 0 K (Hartree): -424.188611
Internal energy at 298.15 K (Hartree): -424.179523
Enthalpy at 298.15 K (Hartree): -424.178579
Free energy at 298.15 K (Hartree): -424.222756
Heat capacity at 298.15 K (cal/mol K): 34.452
Atomization energy at 0 K (kcal/mol): -1963.3332164571
Atomization energy at 298.15 K (kcal/mol): -1976.2944148521
Atomization enthalpy at 298.15 K (kcal/mol): -1988.14931488
Atomization free energy at 298.15 K (kcal/mol): -1821.8776276411