Molecule SMILES: O=C1C2C3C(N13)C21CN1
Rotational constants A, B, C (GHz): 3.3787, 1.6296, 1.35379
Dipole moment mu (Debye): 4.635
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 935.598
Zero-point vibrational energy (Hartree): 0.113408
Internal energy at 0 K (Hartree): -416.726198
Internal energy at 298.15 K (Hartree): -416.719531
Enthalpy at 298.15 K (Hartree): -416.718587
Free energy at 298.15 K (Hartree): -416.757257
Heat capacity at 298.15 K (cal/mol K): 26.521
Atomization energy at 0 K (kcal/mol): -1513.3176471431
Atomization energy at 298.15 K (kcal/mol): -1522.4661008541
Atomization enthalpy at 298.15 K (kcal/mol): -1530.763024852
Atomization free energy at 298.15 K (kcal/mol): -1409.6782607031