Molecule SMILES: CCC1(CC(O)C1)OC
Rotational constants A, B, C (GHz): 2.50879, 1.11591, 0.92039
Dipole moment mu (Debye): 2.2021
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1390.7494
Zero-point vibrational energy (Hartree): 0.203277
Internal energy at 0 K (Hartree): -425.40807
Internal energy at 298.15 K (Hartree): -425.397638
Enthalpy at 298.15 K (Hartree): -425.396694
Free energy at 298.15 K (Hartree): -425.443241
Heat capacity at 298.15 K (cal/mol K): 38.971
Atomization energy at 0 K (kcal/mol): -2100.7030941741
Atomization energy at 298.15 K (kcal/mol): -2114.598025961
Atomization enthalpy at 298.15 K (kcal/mol): -2127.6389179991
Atomization free energy at 298.15 K (kcal/mol): -1946.5203678201