Molecule SMILES: CN1C=C2CNC2C1=O
Rotational constants A, B, C (GHz): 3.30641, 1.48285, 1.09196
Dipole moment mu (Debye): 3.0201
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1094.4053
Zero-point vibrational energy (Hartree): 0.137619
Internal energy at 0 K (Hartree): -417.99116
Internal energy at 298.15 K (Hartree): -417.983301
Enthalpy at 298.15 K (Hartree): -417.982357
Free energy at 298.15 K (Hartree): -418.023616
Heat capacity at 298.15 K (cal/mol K): 29.406
Atomization energy at 0 K (kcal/mol): -1679.241066887
Atomization energy at 298.15 K (kcal/mol): -1689.418635358
Atomization enthalpy at 298.15 K (kcal/mol): -1698.901551366
Atomization free energy at 298.15 K (kcal/mol): -1563.107348748