Molecule SMILES: COC1(CC2OC12)C=O
Rotational constants A, B, C (GHz): 2.1866, 1.69609, 1.19967
Dipole moment mu (Debye): 0.9945
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1065.4001
Zero-point vibrational energy (Hartree): 0.132892
Internal energy at 0 K (Hartree): -458.908896
Internal energy at 298.15 K (Hartree): -458.900235
Enthalpy at 298.15 K (Hartree): -458.89929
Free energy at 298.15 K (Hartree): -458.942439
Heat capacity at 298.15 K (cal/mol K): 31.474
Atomization energy at 0 K (kcal/mol): -1651.8189235871
Atomization energy at 298.15 K (kcal/mol): -1661.49322984
Atomization enthalpy at 298.15 K (kcal/mol): -1670.975518339
Atomization free energy at 298.15 K (kcal/mol): -1536.471474225