Molecule SMILES: O=C1C2CC=CC1N2
Rotational constants A, B, C (GHz): 3.3892, 2.17311, 2.02495
Dipole moment mu (Debye): 1.7161
Isotropic polarizability alpha (Bohr^3): 66.0
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 744.2516
Zero-point vibrational energy (Hartree): 0.12133
Internal energy at 0 K (Hartree): -362.652784
Internal energy at 298.15 K (Hartree): -362.64667
Enthalpy at 298.15 K (Hartree): -362.645726
Free energy at 298.15 K (Hartree): -362.682842
Heat capacity at 298.15 K (cal/mol K): 24.344
Atomization energy at 0 K (kcal/mol): -1519.7019237091
Atomization energy at 298.15 K (kcal/mol): -1529.197389897
Atomization enthalpy at 298.15 K (kcal/mol): -1537.494941404
Atomization free energy at 298.15 K (kcal/mol): -1418.184145198