Molecule SMILES: COC(=O)c1cnoc1
Rotational constants A, B, C (GHz): 4.70789, 1.02676, 0.84742
Dipole moment mu (Debye): 3.2103
Isotropic polarizability alpha (Bohr^3): 65.43
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1273.6163
Zero-point vibrational energy (Hartree): 0.100933
Internal energy at 0 K (Hartree): -473.846652
Internal energy at 298.15 K (Hartree): -473.838666
Enthalpy at 298.15 K (Hartree): -473.837722
Free energy at 298.15 K (Hartree): -473.880144
Heat capacity at 298.15 K (cal/mol K): 27.571
Atomization energy at 0 K (kcal/mol): -1464.4987019611
Atomization energy at 298.15 K (kcal/mol): -1471.930291048
Atomization enthalpy at 298.15 K (kcal/mol): -1479.634219041
Atomization free energy at 298.15 K (kcal/mol): -1368.867585379