Molecule SMILES: O=C1C=C2NCC3C2N13
Rotational constants A, B, C (GHz): 3.47514, 1.72789, 1.4934
Dipole moment mu (Debye): 4.8255
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0724
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 877.583
Zero-point vibrational energy (Hartree): 0.11525
Internal energy at 0 K (Hartree): -416.744316
Internal energy at 298.15 K (Hartree): -416.738111
Enthalpy at 298.15 K (Hartree): -416.737167
Free energy at 298.15 K (Hartree): -416.774795
Heat capacity at 298.15 K (cal/mol K): 25.414
Atomization energy at 0 K (kcal/mol): -1524.6868552051
Atomization energy at 298.15 K (kcal/mol): -1534.125218074
Atomization enthalpy at 298.15 K (kcal/mol): -1542.422142072
Atomization free energy at 298.15 K (kcal/mol): -1420.683513545