Molecule SMILES: CCN1N=C(O)OC1=N
Rotational constants A, B, C (GHz): 2.74303, 1.35325, 0.97669
Dipole moment mu (Debye): 1.8557
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1191.7138
Zero-point vibrational energy (Hartree): 0.123829
Internal energy at 0 K (Hartree): -471.21712
Internal energy at 298.15 K (Hartree): -471.2083
Enthalpy at 298.15 K (Hartree): -471.207356
Free energy at 298.15 K (Hartree): -471.251551
Heat capacity at 298.15 K (cal/mol K): 31.65
Atomization energy at 0 K (kcal/mol): -1535.75297642
Atomization energy at 298.15 K (kcal/mol): -1544.43770098
Atomization enthalpy at 298.15 K (kcal/mol): -1553.327620983
Atomization free energy at 298.15 K (kcal/mol): -1426.979938851