Molecule SMILES: O=C1CN2C3C2C2C3N12
Rotational constants A, B, C (GHz): 3.42201, 1.92549, 1.50027
Dipole moment mu (Debye): 3.5394
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 852.3837
Zero-point vibrational energy (Hartree): 0.113819
Internal energy at 0 K (Hartree): -416.7309
Internal energy at 298.15 K (Hartree): -416.724633
Enthalpy at 298.15 K (Hartree): -416.723689
Free energy at 298.15 K (Hartree): -416.762115
Heat capacity at 298.15 K (cal/mol K): 25.289
Atomization energy at 0 K (kcal/mol): -1516.2681944611
Atomization energy at 298.15 K (kcal/mol): -1525.6676517721
Atomization enthalpy at 298.15 K (kcal/mol): -1533.96457577
Atomization free energy at 298.15 K (kcal/mol): -1412.726699425