Molecule SMILES: CC1(OC1C=O)C(N)=O
Rotational constants A, B, C (GHz): 3.37466, 1.1107, 0.9834
Dipole moment mu (Debye): 2.8122
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1200.5552
Zero-point vibrational energy (Hartree): 0.121375
Internal energy at 0 K (Hartree): -475.045943
Internal energy at 298.15 K (Hartree): -475.036629
Enthalpy at 298.15 K (Hartree): -475.035685
Free energy at 298.15 K (Hartree): -475.08018
Heat capacity at 298.15 K (cal/mol K): 33.334
Atomization energy at 0 K (kcal/mol): -1589.2129781661
Atomization energy at 298.15 K (kcal/mol): -1597.5883407891
Atomization enthalpy at 298.15 K (kcal/mol): -1606.4782607921
Atomization free energy at 298.15 K (kcal/mol): -1480.678394017