Molecule SMILES: ON=C1C2C3C=CC1N23
Rotational constants A, B, C (GHz): 3.70846, 1.48518, 1.26541
Dipole moment mu (Debye): 1.3589
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 975.3272
Zero-point vibrational energy (Hartree): 0.113753
Internal energy at 0 K (Hartree): -416.713479
Internal energy at 298.15 K (Hartree): -416.70669
Enthalpy at 298.15 K (Hartree): -416.705746
Free energy at 298.15 K (Hartree): -416.744593
Heat capacity at 298.15 K (cal/mol K): 27.132
Atomization energy at 0 K (kcal/mol): -1505.336360172
Atomization energy at 298.15 K (kcal/mol): -1514.408257785
Atomization enthalpy at 298.15 K (kcal/mol): -1522.7051817829
Atomization free energy at 298.15 K (kcal/mol): -1401.7314867271