Molecule SMILES: C1C=Cc2c1onc2N
Rotational constants A, B, C (GHz): 3.41676, 1.58518, 1.09157
Dipole moment mu (Debye): 3.1325
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1040.93
Zero-point vibrational energy (Hartree): 0.115008
Internal energy at 0 K (Hartree): -416.803966
Internal energy at 298.15 K (Hartree): -416.797014
Enthalpy at 298.15 K (Hartree): -416.79607
Free energy at 298.15 K (Hartree): -416.835072
Heat capacity at 298.15 K (cal/mol K): 27.664
Atomization energy at 0 K (kcal/mol): -1562.117767055
Atomization energy at 298.15 K (kcal/mol): -1571.087380701
Atomization enthalpy at 298.15 K (kcal/mol): -1579.384304699
Atomization free energy at 298.15 K (kcal/mol): -1458.507873538