Molecule SMILES: CCC12COCC1C2O
Rotational constants A, B, C (GHz): 2.58676, 1.33172, 1.19262
Dipole moment mu (Debye): 2.2303
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1173.0568
Zero-point vibrational energy (Hartree): 0.183298
Internal energy at 0 K (Hartree): -424.217731
Internal energy at 298.15 K (Hartree): -424.208977
Enthalpy at 298.15 K (Hartree): -424.208033
Free energy at 298.15 K (Hartree): -424.250998
Heat capacity at 298.15 K (cal/mol K): 33.835
Atomization energy at 0 K (kcal/mol): -1981.6062785371
Atomization energy at 298.15 K (kcal/mol): -1994.777064938
Atomization enthalpy at 298.15 K (kcal/mol): -2006.631964966
Atomization free energy at 298.15 K (kcal/mol): -1839.599736819