Molecule SMILES: Cc1cc(=NO)cc[nH]1
Rotational constants A, B, C (GHz): 3.73954, 1.11033, 0.86073
Dipole moment mu (Debye): 4.2947
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.1676
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 1303.683
Zero-point vibrational energy (Hartree): 0.136762
Internal energy at 0 K (Hartree): -418.010155
Internal energy at 298.15 K (Hartree): -418.001557
Enthalpy at 298.15 K (Hartree): -418.000613
Free energy at 298.15 K (Hartree): -418.043077
Heat capacity at 298.15 K (cal/mol K): 32.592
Atomization energy at 0 K (kcal/mol): -1691.1606003421
Atomization energy at 298.15 K (kcal/mol): -1700.8744396621
Atomization enthalpy at 298.15 K (kcal/mol): -1710.35735567
Atomization free energy at 298.15 K (kcal/mol): -1575.3193013971