Molecule SMILES: CN1C2C3C1C2N3C=O
Rotational constants A, B, C (GHz): 5.92501, 1.02464, 1.01211
Dipole moment mu (Debye): 4.0458
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1199.1148
Zero-point vibrational energy (Hartree): 0.135083
Internal energy at 0 K (Hartree): -417.901408
Internal energy at 298.15 K (Hartree): -417.893807
Enthalpy at 298.15 K (Hartree): -417.892863
Free energy at 298.15 K (Hartree): -417.933614
Heat capacity at 298.15 K (cal/mol K): 29.018
Atomization energy at 0 K (kcal/mol): -1622.920879119
Atomization energy at 298.15 K (kcal/mol): -1633.260344912
Atomization enthalpy at 298.15 K (kcal/mol): -1642.74326092
Atomization free energy at 298.15 K (kcal/mol): -1506.63028373