Molecule SMILES: CN1C2C3NC3C12C=O
Rotational constants A, B, C (GHz): 2.67471, 1.55861, 1.2317
Dipole moment mu (Debye): 3.0279
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1045.3558
Zero-point vibrational energy (Hartree): 0.134389
Internal energy at 0 K (Hartree): -417.900714
Internal energy at 298.15 K (Hartree): -417.892567
Enthalpy at 298.15 K (Hartree): -417.891623
Free energy at 298.15 K (Hartree): -417.933401
Heat capacity at 298.15 K (cal/mol K): 30.798
Atomization energy at 0 K (kcal/mol): -1622.485387873
Atomization energy at 298.15 K (kcal/mol): -1632.482233752
Atomization enthalpy at 298.15 K (kcal/mol): -1641.96514976
Atomization free energy at 298.15 K (kcal/mol): -1506.496624313