Molecule SMILES: OC1CN2C1=NCC2=O
Rotational constants A, B, C (GHz): 3.45851, 1.35098, 1.04483
Dipole moment mu (Debye): 3.1327
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1092.6024
Zero-point vibrational energy (Hartree): 0.113369
Internal energy at 0 K (Hartree): -453.950976
Internal energy at 298.15 K (Hartree): -453.943221
Enthalpy at 298.15 K (Hartree): -453.942277
Free energy at 298.15 K (Hartree): -453.983816
Heat capacity at 298.15 K (cal/mol K): 28.176
Atomization energy at 0 K (kcal/mol): -1517.692012382
Atomization energy at 298.15 K (kcal/mol): -1526.157108792
Atomization enthalpy at 298.15 K (kcal/mol): -1534.45403279
Atomization free energy at 298.15 K (kcal/mol): -1414.914195799