Molecule SMILES: O=C1CN=C2C3CC3N12
Rotational constants A, B, C (GHz): 3.33762, 1.64459, 1.20083
Dipole moment mu (Debye): 3.7851
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 987.2082
Zero-point vibrational energy (Hartree): 0.114285
Internal energy at 0 K (Hartree): -416.792506
Internal energy at 298.15 K (Hartree): -416.785686
Enthalpy at 298.15 K (Hartree): -416.784741
Free energy at 298.15 K (Hartree): -416.824538
Heat capacity at 298.15 K (cal/mol K): 26.175
Atomization energy at 0 K (kcal/mol): -1554.926513915
Atomization energy at 298.15 K (kcal/mol): -1563.9789587491
Atomization enthalpy at 298.15 K (kcal/mol): -1572.275255238
Atomization free energy at 298.15 K (kcal/mol): -1451.897693732