Molecule SMILES: CC1C2OCOC12C=O
Rotational constants A, B, C (GHz): 2.52536, 1.53938, 1.23104
Dipole moment mu (Debye): 2.8629
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1058.1722
Zero-point vibrational energy (Hartree): 0.134555
Internal energy at 0 K (Hartree): -458.94706
Internal energy at 298.15 K (Hartree): -458.93866
Enthalpy at 298.15 K (Hartree): -458.937716
Free energy at 298.15 K (Hartree): -458.980407
Heat capacity at 298.15 K (cal/mol K): 30.397
Atomization energy at 0 K (kcal/mol): -1675.7671770631
Atomization energy at 298.15 K (kcal/mol): -1685.6052631651
Atomization enthalpy at 298.15 K (kcal/mol): -1695.0881791731
Atomization free energy at 298.15 K (kcal/mol): -1560.2967359371