Molecule SMILES: O=C1CC2C3C2C2C3N12
Rotational constants A, B, C (GHz): 3.35736, 1.87776, 1.46219
Dipole moment mu (Debye): 4.3541
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 882.9407
Zero-point vibrational energy (Hartree): 0.12586
Internal energy at 0 K (Hartree): -400.697681
Internal energy at 298.15 K (Hartree): -400.691286
Enthalpy at 298.15 K (Hartree): -400.690341
Free energy at 298.15 K (Hartree): -400.72938
Heat capacity at 298.15 K (cal/mol K): 26.054
Atomization energy at 0 K (kcal/mol): -1644.0271443341
Atomization energy at 298.15 K (kcal/mol): -1654.235460746
Atomization enthalpy at 298.15 K (kcal/mol): -1663.12475324
Atomization free energy at 298.15 K (kcal/mol): -1534.4119896871