Molecule SMILES: COC1C2COC2C1=O
Rotational constants A, B, C (GHz): 2.65722, 1.50796, 1.14855
Dipole moment mu (Debye): 3.1455
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1090.2516
Zero-point vibrational energy (Hartree): 0.13467
Internal energy at 0 K (Hartree): -458.916178
Internal energy at 298.15 K (Hartree): -458.907753
Enthalpy at 298.15 K (Hartree): -458.906808
Free energy at 298.15 K (Hartree): -458.949854
Heat capacity at 298.15 K (cal/mol K): 30.111
Atomization energy at 0 K (kcal/mol): -1656.3884441251
Atomization energy at 298.15 K (kcal/mol): -1666.210842502
Atomization enthalpy at 298.15 K (kcal/mol): -1675.693131001
Atomization free energy at 298.15 K (kcal/mol): -1541.12445346