Molecule SMILES: CC1OC2COC12C=O
Rotational constants A, B, C (GHz): 2.21203, 1.66329, 1.33897
Dipole moment mu (Debye): 1.816
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1030.4179
Zero-point vibrational energy (Hartree): 0.133966
Internal energy at 0 K (Hartree): -458.928512
Internal energy at 298.15 K (Hartree): -458.920189
Enthalpy at 298.15 K (Hartree): -458.919245
Free energy at 298.15 K (Hartree): -458.96163
Heat capacity at 298.15 K (cal/mol K): 30.5
Atomization energy at 0 K (kcal/mol): -1664.1281401311
Atomization energy at 298.15 K (kcal/mol): -1674.0145444261
Atomization enthalpy at 298.15 K (kcal/mol): -1683.497460434
Atomization free energy at 298.15 K (kcal/mol): -1548.5139994441