Molecule SMILES: Cc1ccoc1N(=O)=O
Rotational constants A, B, C (GHz): 2.68808, 1.69837, 1.04744
Dipole moment mu (Debye): 5.0146
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0823
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1057.5641
Zero-point vibrational energy (Hartree): 0.100384
Internal energy at 0 K (Hartree): -473.773406
Internal energy at 298.15 K (Hartree): -473.765646
Enthalpy at 298.15 K (Hartree): -473.764702
Free energy at 298.15 K (Hartree): -473.806438
Heat capacity at 298.15 K (cal/mol K): 27.652
Atomization energy at 0 K (kcal/mol): -1418.5361777471
Atomization energy at 298.15 K (kcal/mol): -1426.109583868
Atomization enthalpy at 298.15 K (kcal/mol): -1433.813511861
Atomization free energy at 298.15 K (kcal/mol): -1322.616407025