Molecule SMILES: CC1CN=C2NCC2O1
Rotational constants A, B, C (GHz): 2.92431, 1.53904, 1.27719
Dipole moment mu (Debye): 1.2839
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1052.2717
Zero-point vibrational energy (Hartree): 0.161175
Internal energy at 0 K (Hartree): -419.192118
Internal energy at 298.15 K (Hartree): -419.184164
Enthalpy at 298.15 K (Hartree): -419.18322
Free energy at 298.15 K (Hartree): -419.224848
Heat capacity at 298.15 K (cal/mol K): 30.837
Atomization energy at 0 K (kcal/mol): -1805.001400595
Atomization energy at 298.15 K (kcal/mol): -1816.896461199
Atomization enthalpy at 298.15 K (kcal/mol): -1827.565369217
Atomization free energy at 298.15 K (kcal/mol): -1675.66865815