Molecule SMILES: C1CN2C(=N1)CNC2=O
Rotational constants A, B, C (GHz): 3.11702, 1.681, 1.1185
Dipole moment mu (Debye): 1.6244
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1029.8634
Zero-point vibrational energy (Hartree): 0.128185
Internal energy at 0 K (Hartree): -434.1322
Internal energy at 298.15 K (Hartree): -434.124846
Enthalpy at 298.15 K (Hartree): -434.123901
Free energy at 298.15 K (Hartree): -434.164424
Heat capacity at 298.15 K (cal/mol K): 27.237
Atomization energy at 0 K (kcal/mol): -1619.140764903
Atomization energy at 298.15 K (kcal/mol): -1628.746045166
Atomization enthalpy at 298.15 K (kcal/mol): -1637.63533766
Atomization free energy at 298.15 K (kcal/mol): -1509.238838643