Molecule SMILES: COC(=O)c1cnco1
Rotational constants A, B, C (GHz): 4.70906, 1.08122, 0.88422
Dipole moment mu (Debye): 2.3362
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1235.8121
Zero-point vibrational energy (Hartree): 0.101495
Internal energy at 0 K (Hartree): -473.881035
Internal energy at 298.15 K (Hartree): -473.87311
Enthalpy at 298.15 K (Hartree): -473.872166
Free energy at 298.15 K (Hartree): -473.914431
Heat capacity at 298.15 K (cal/mol K): 27.272
Atomization energy at 0 K (kcal/mol): -1486.0743439081
Atomization energy at 298.15 K (kcal/mol): -1493.544211044
Atomization enthalpy at 298.15 K (kcal/mol): -1501.248139037
Atomization free energy at 298.15 K (kcal/mol): -1390.382986462