Molecule SMILES: CC1CC1N=COC=O
Rotational constants A, B, C (GHz): 3.72007, 0.72908, 0.67355
Dipole moment mu (Debye): 3.9595
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1678.1434
Zero-point vibrational energy (Hartree): 0.145277
Internal energy at 0 K (Hartree): -439.095293
Internal energy at 298.15 K (Hartree): -439.085811
Enthalpy at 298.15 K (Hartree): -439.084867
Free energy at 298.15 K (Hartree): -439.130658
Heat capacity at 298.15 K (cal/mol K): 33.293
Atomization energy at 0 K (kcal/mol): -1756.5137801651
Atomization energy at 298.15 K (kcal/mol): -1766.561454273
Atomization enthalpy at 298.15 K (kcal/mol): -1776.637366286
Atomization free energy at 298.15 K (kcal/mol): -1635.572088068