Molecule SMILES: CCOC1(CC1)C(=O)C
Rotational constants A, B, C (GHz): 2.36213, 1.23092, 0.92885
Dipole moment mu (Debye): 2.4948
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1348.1417
Zero-point vibrational energy (Hartree): 0.179008
Internal energy at 0 K (Hartree): -424.232065
Internal energy at 298.15 K (Hartree): -424.22173
Enthalpy at 298.15 K (Hartree): -424.220786
Free energy at 298.15 K (Hartree): -424.268035
Heat capacity at 298.15 K (cal/mol K): 37.321
Atomization energy at 0 K (kcal/mol): -1990.600992543
Atomization energy at 298.15 K (kcal/mol): -2002.779687215
Atomization enthalpy at 298.15 K (kcal/mol): -2014.634587243
Atomization free energy at 298.15 K (kcal/mol): -1850.290607652