Molecule SMILES: CC1OCOC1(C)C=O
Rotational constants A, B, C (GHz): 2.15856, 1.50565, 1.40057
Dipole moment mu (Debye): 2.3243
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1074.3967
Zero-point vibrational energy (Hartree): 0.156876
Internal energy at 0 K (Hartree): -460.176411
Internal energy at 298.15 K (Hartree): -460.167038
Enthalpy at 298.15 K (Hartree): -460.166094
Free energy at 298.15 K (Hartree): -460.210741
Heat capacity at 298.15 K (cal/mol K): 33.914
Atomization energy at 0 K (kcal/mol): -1819.3443738081
Atomization energy at 298.15 K (kcal/mol): -1830.348999141
Atomization enthalpy at 298.15 K (kcal/mol): -1841.017907159
Atomization free energy at 298.15 K (kcal/mol): -1691.119812257