Molecule SMILES: Cc1c[nH]cc1N(=O)=O
Rotational constants A, B, C (GHz): 2.67763, 1.61689, 1.01438
Dipole moment mu (Debye): 6.0634
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1094.6582
Zero-point vibrational energy (Hartree): 0.113514
Internal energy at 0 K (Hartree): -453.91222
Internal energy at 298.15 K (Hartree): -453.904402
Enthalpy at 298.15 K (Hartree): -453.903458
Free energy at 298.15 K (Hartree): -453.944867
Heat capacity at 298.15 K (cal/mol K): 28.888
Atomization energy at 0 K (kcal/mol): -1493.372273578
Atomization energy at 298.15 K (kcal/mol): -1501.7978369211
Atomization enthalpy at 298.15 K (kcal/mol): -1510.094760919
Atomization free energy at 298.15 K (kcal/mol): -1390.473347758