Molecule SMILES: O=C1CNC2CNC=C12
Rotational constants A, B, C (GHz): 3.02728, 1.57957, 1.08596
Dipole moment mu (Debye): 4.5165
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1070.7746
Zero-point vibrational energy (Hartree): 0.139487
Internal energy at 0 K (Hartree): -418.023467
Internal energy at 298.15 K (Hartree): -418.016191
Enthalpy at 298.15 K (Hartree): -418.015247
Free energy at 298.15 K (Hartree): -418.055309
Heat capacity at 298.15 K (cal/mol K): 28.278
Atomization energy at 0 K (kcal/mol): -1699.51400015
Atomization energy at 298.15 K (kcal/mol): -1710.0574063681
Atomization enthalpy at 298.15 K (kcal/mol): -1719.540322376
Atomization free energy at 298.15 K (kcal/mol): -1582.994991485