Molecule SMILES: CC(=NO)C(=NO)C
Rotational constants A, B, C (GHz): 4.37128, 1.2263, 0.96903
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1148.5611
Zero-point vibrational energy (Hartree): 0.127289
Internal energy at 0 K (Hartree): -416.988831
Internal energy at 298.15 K (Hartree): -416.979509
Enthalpy at 298.15 K (Hartree): -416.978565
Free energy at 298.15 K (Hartree): -417.023066
Heat capacity at 298.15 K (cal/mol K): 32.871
Atomization energy at 0 K (kcal/mol): -1444.9517966111
Atomization energy at 298.15 K (kcal/mol): -1453.321511653
Atomization enthalpy at 298.15 K (kcal/mol): -1462.212059165
Atomization free energy at 298.15 K (kcal/mol): -1338.805511716