Molecule SMILES: COCC12CC1OCO2
Rotational constants A, B, C (GHz): 4.17467, 1.00034, 0.92589
Dipole moment mu (Debye): 1.4873
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1322.4349
Zero-point vibrational energy (Hartree): 0.15835
Internal energy at 0 K (Hartree): -460.120714
Internal energy at 298.15 K (Hartree): -460.111957
Enthalpy at 298.15 K (Hartree): -460.111013
Free energy at 298.15 K (Hartree): -460.154662
Heat capacity at 298.15 K (cal/mol K): 31.95
Atomization energy at 0 K (kcal/mol): -1784.3940050351
Atomization energy at 298.15 K (kcal/mol): -1795.785175912
Atomization enthalpy at 298.15 K (kcal/mol): -1806.45408393
Atomization free energy at 298.15 K (kcal/mol): -1655.929735046