Molecule SMILES: CC12C3NC3C1N2C=O
Rotational constants A, B, C (GHz): 2.61288, 1.71514, 1.29638
Dipole moment mu (Debye): 5.2798
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1008.3326
Zero-point vibrational energy (Hartree): 0.134871
Internal energy at 0 K (Hartree): -417.927046
Internal energy at 298.15 K (Hartree): -417.919185
Enthalpy at 298.15 K (Hartree): -417.918241
Free energy at 298.15 K (Hartree): -417.959154
Heat capacity at 298.15 K (cal/mol K): 30.387
Atomization energy at 0 K (kcal/mol): -1639.0089548611
Atomization energy at 298.15 K (kcal/mol): -1649.1852683141
Atomization enthalpy at 298.15 K (kcal/mol): -1658.668184322
Atomization free energy at 298.15 K (kcal/mol): -1522.6568635901