Molecule SMILES: COC1CCOC1C=O
Rotational constants A, B, C (GHz): 2.19527, 1.5456, 1.0745
Dipole moment mu (Debye): 4.3703
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1170.1344
Zero-point vibrational energy (Hartree): 0.158055
Internal energy at 0 K (Hartree): -460.157624
Internal energy at 298.15 K (Hartree): -460.148525
Enthalpy at 298.15 K (Hartree): -460.147581
Free energy at 298.15 K (Hartree): -460.192607
Heat capacity at 298.15 K (cal/mol K): 32.323
Atomization energy at 0 K (kcal/mol): -1807.5553622251
Atomization energy at 298.15 K (kcal/mol): -1818.731925024
Atomization enthalpy at 298.15 K (kcal/mol): -1829.400833042
Atomization free energy at 298.15 K (kcal/mol): -1679.740564051