Molecule SMILES: O=C1NCC2CNC=C12
Rotational constants A, B, C (GHz): 3.11978, 1.55541, 1.08813
Dipole moment mu (Debye): 4.8968
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1068.6474
Zero-point vibrational energy (Hartree): 0.139611
Internal energy at 0 K (Hartree): -418.047865
Internal energy at 298.15 K (Hartree): -418.040408
Enthalpy at 298.15 K (Hartree): -418.039464
Free energy at 298.15 K (Hartree): -418.079813
Heat capacity at 298.15 K (cal/mol K): 28.729
Atomization energy at 0 K (kcal/mol): -1714.823964732
Atomization energy at 298.15 K (kcal/mol): -1725.2537918211
Atomization enthalpy at 298.15 K (kcal/mol): -1734.736707829
Atomization free energy at 298.15 K (kcal/mol): -1598.371472021