Molecule SMILES: CC1=CC=C(OC=N)O1
Rotational constants A, B, C (GHz): 5.71399, 0.86961, 0.77501
Dipole moment mu (Debye): 3.3889
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1442.0141
Zero-point vibrational energy (Hartree): 0.123634
Internal energy at 0 K (Hartree): -437.913456
Internal energy at 298.15 K (Hartree): -437.904952
Enthalpy at 298.15 K (Hartree): -437.904008
Free energy at 298.15 K (Hartree): -437.947492
Heat capacity at 298.15 K (cal/mol K): 30.355
Atomization energy at 0 K (kcal/mol): -1642.7520460461
Atomization energy at 298.15 K (kcal/mol): -1651.636318468
Atomization enthalpy at 298.15 K (kcal/mol): -1660.526238471
Atomization free energy at 298.15 K (kcal/mol): -1534.3473562601