Molecule SMILES: Cc1cc(=NO)cno1
Rotational constants A, B, C (GHz): 3.92988, 1.12594, 0.87997
Dipole moment mu (Debye): 1.9033
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 1250.8962
Zero-point vibrational energy (Hartree): 0.111612
Internal energy at 0 K (Hartree): -453.886281
Internal energy at 298.15 K (Hartree): -453.878103
Enthalpy at 298.15 K (Hartree): -453.877159
Free energy at 298.15 K (Hartree): -453.919059
Heat capacity at 298.15 K (cal/mol K): 30.337
Atomization energy at 0 K (kcal/mol): -1477.0953176271
Atomization energy at 298.15 K (kcal/mol): -1485.2949777301
Atomization enthalpy at 298.15 K (kcal/mol): -1493.5919017281
Atomization free energy at 298.15 K (kcal/mol): -1374.2785954861