Molecule SMILES: CCOC1CC1(O)C=O
Rotational constants A, B, C (GHz): 3.2161, 0.89904, 0.87944
Dipole moment mu (Debye): 3.2678
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1431.1827
Zero-point vibrational energy (Hartree): 0.155504
Internal energy at 0 K (Hartree): -460.148155
Internal energy at 298.15 K (Hartree): -460.138247
Enthalpy at 298.15 K (Hartree): -460.137303
Free energy at 298.15 K (Hartree): -460.18343
Heat capacity at 298.15 K (cal/mol K): 35.665
Atomization energy at 0 K (kcal/mol): -1801.6134795041
Atomization energy at 298.15 K (kcal/mol): -1812.282387522
Atomization enthalpy at 298.15 K (kcal/mol): -1822.95129554
Atomization free energy at 298.15 K (kcal/mol): -1673.981913958