Molecule SMILES: Cc1c(nno1)OC
Rotational constants A, B, C (GHz): 3.4873, 1.91729, 1.25665
Dipole moment mu (Debye): 3.1968
Isotropic polarizability alpha (Bohr^3): 61.61
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 924.9728
Zero-point vibrational energy (Hartree): 0.105795
Internal energy at 0 K (Hartree): -415.832166
Internal energy at 298.15 K (Hartree): -415.824333
Enthalpy at 298.15 K (Hartree): -415.823389
Free energy at 298.15 K (Hartree): -415.865038
Heat capacity at 298.15 K (cal/mol K): 26.815
Atomization energy at 0 K (kcal/mol): -1346.98571904
Atomization energy at 298.15 K (kcal/mol): -1354.5126894951
Atomization enthalpy at 298.15 K (kcal/mol): -1362.2172449971
Atomization free energy at 298.15 K (kcal/mol): -1253.3551011501