Molecule SMILES: c1noc(=O)o1
Rotational constants A, B, C (GHz): 9.89124, 4.17925, 2.93792
Dipole moment mu (Debye): 3.3641
Isotropic polarizability alpha (Bohr^3): 32.83
HOMO energy (Hartree): -0.2998
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 391.4571
Zero-point vibrational energy (Hartree): 0.038724
Internal energy at 0 K (Hartree): -357.171724
Internal energy at 298.15 K (Hartree): -357.167571
Enthalpy at 298.15 K (Hartree): -357.166627
Free energy at 298.15 K (Hartree): -357.199275
Heat capacity at 298.15 K (cal/mol K): 14.093
Atomization energy at 0 K (kcal/mol): -753.204700281
Atomization energy at 298.15 K (kcal/mol): -756.81977963
Atomization enthalpy at 298.15 K (kcal/mol): -760.374618115
Atomization free energy at 298.15 K (kcal/mol): -707.968831489