Molecule SMILES: CC1CN1C(=O)C(N)=O
Rotational constants A, B, C (GHz): 3.07461, 1.21226, 0.95491
Dipole moment mu (Debye): 1.2164
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1233.5188
Zero-point vibrational energy (Hartree): 0.134944
Internal energy at 0 K (Hartree): -455.181357
Internal energy at 298.15 K (Hartree): -455.172007
Enthalpy at 298.15 K (Hartree): -455.171062
Free energy at 298.15 K (Hartree): -455.215918
Heat capacity at 298.15 K (cal/mol K): 33.557
Atomization energy at 0 K (kcal/mol): -1661.9155433971
Atomization energy at 298.15 K (kcal/mol): -1671.15686844
Atomization enthalpy at 298.15 K (kcal/mol): -1680.639156939
Atomization free energy at 298.15 K (kcal/mol): -1546.846708031