Molecule SMILES: CC1N=COC1C(N)=O
Rotational constants A, B, C (GHz): 2.68002, 1.47602, 1.199
Dipole moment mu (Debye): 4.2736
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1067.1478
Zero-point vibrational energy (Hartree): 0.13644
Internal energy at 0 K (Hartree): -455.190501
Internal energy at 298.15 K (Hartree): -455.18174
Enthalpy at 298.15 K (Hartree): -455.180796
Free energy at 298.15 K (Hartree): -455.224593
Heat capacity at 298.15 K (cal/mol K): 31.822
Atomization energy at 0 K (kcal/mol): -1667.653485693
Atomization energy at 298.15 K (kcal/mol): -1677.264413537
Atomization enthalpy at 298.15 K (kcal/mol): -1686.747329545
Atomization free energy at 298.15 K (kcal/mol): -1552.290348606