Molecule SMILES: C1COc2c1c(no2)N
Rotational constants A, B, C (GHz): 3.35159, 1.5442, 1.07313
Dipole moment mu (Debye): 4.7108
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1054.4724
Zero-point vibrational energy (Hartree): 0.115201
Internal energy at 0 K (Hartree): -453.928977
Internal energy at 298.15 K (Hartree): -453.921638
Enthalpy at 298.15 K (Hartree): -453.920694
Free energy at 298.15 K (Hartree): -453.961175
Heat capacity at 298.15 K (cal/mol K): 27.59
Atomization energy at 0 K (kcal/mol): -1503.887441891
Atomization energy at 298.15 K (kcal/mol): -1512.613582045
Atomization enthalpy at 298.15 K (kcal/mol): -1520.910506043
Atomization free energy at 298.15 K (kcal/mol): -1400.70676453