Molecule SMILES: Cc1coc(c1O)C
Rotational constants A, B, C (GHz): 3.38802, 1.93093, 1.24909
Dipole moment mu (Debye): 1.8049
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.1931
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 957.1411
Zero-point vibrational energy (Hartree): 0.128941
Internal energy at 0 K (Hartree): -383.776704
Internal energy at 298.15 K (Hartree): -383.768042
Enthalpy at 298.15 K (Hartree): -383.767098
Free energy at 298.15 K (Hartree): -383.809955
Heat capacity at 298.15 K (cal/mol K): 30.399
Atomization energy at 0 K (kcal/mol): -1609.3911575701
Atomization energy at 298.15 K (kcal/mol): -1618.17628357
Atomization enthalpy at 298.15 K (kcal/mol): -1627.066831082
Atomization free energy at 298.15 K (kcal/mol): -1503.243617657