Molecule SMILES: CC1OCC2C1N2C=O
Rotational constants A, B, C (GHz): 3.96108, 1.08022, 0.95401
Dipole moment mu (Debye): 3.3752
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1249.3274
Zero-point vibrational energy (Hartree): 0.147428
Internal energy at 0 K (Hartree): -439.084953
Internal energy at 298.15 K (Hartree): -439.07664
Enthalpy at 298.15 K (Hartree): -439.075695
Free energy at 298.15 K (Hartree): -439.118112
Heat capacity at 298.15 K (cal/mol K): 30.684
Atomization energy at 0 K (kcal/mol): -1750.0253371051
Atomization energy at 298.15 K (kcal/mol): -1760.806569234
Atomization enthalpy at 298.15 K (kcal/mol): -1770.881853738
Atomization free energy at 298.15 K (kcal/mol): -1627.6993601541