Molecule SMILES: CC1COCC(O)C1
Rotational constants A, B, C (GHz): 3.11981, 1.6522, 1.16078
Dipole moment mu (Debye): 0.3846
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1059.5996
Zero-point vibrational energy (Hartree): 0.177994
Internal energy at 0 K (Hartree): -386.151422
Internal energy at 298.15 K (Hartree): -386.14326
Enthalpy at 298.15 K (Hartree): -386.142316
Free energy at 298.15 K (Hartree): -386.183493
Heat capacity at 298.15 K (cal/mol K): 31.528
Atomization energy at 0 K (kcal/mol): -1843.8448352041
Atomization energy at 298.15 K (kcal/mol): -1856.49792668
Atomization enthalpy at 298.15 K (kcal/mol): -1867.760458212
Atomization free energy at 298.15 K (kcal/mol): -1710.214911127