Molecule SMILES: ON=C1C2CC=CC1N2
Rotational constants A, B, C (GHz): 3.05117, 1.3711, 1.29159
Dipole moment mu (Debye): 0.286
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1046.069
Zero-point vibrational energy (Hartree): 0.137873
Internal energy at 0 K (Hartree): -417.932895
Internal energy at 298.15 K (Hartree): -417.925496
Enthalpy at 298.15 K (Hartree): -417.924552
Free energy at 298.15 K (Hartree): -417.964629
Heat capacity at 298.15 K (cal/mol K): 29.442
Atomization energy at 0 K (kcal/mol): -1642.679255002
Atomization energy at 298.15 K (kcal/mol): -1653.1454776131
Atomization enthalpy at 298.15 K (kcal/mol): -1662.628393621
Atomization free energy at 298.15 K (kcal/mol): -1526.092475365