Molecule SMILES: COc1cc(oc1O)N
Rotational constants A, B, C (GHz): 2.48257, 1.36133, 0.88761
Dipole moment mu (Debye): 2.3514
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.1671
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1256.8403
Zero-point vibrational energy (Hartree): 0.122784
Internal energy at 0 K (Hartree): -475.022106
Internal energy at 298.15 K (Hartree): -475.012756
Enthalpy at 298.15 K (Hartree): -475.011812
Free energy at 298.15 K (Hartree): -475.056618
Heat capacity at 298.15 K (cal/mol K): 33.397
Atomization energy at 0 K (kcal/mol): -1574.2550461331
Atomization energy at 298.15 K (kcal/mol): -1582.607818432
Atomization enthalpy at 298.15 K (kcal/mol): -1591.497738435
Atomization free energy at 298.15 K (kcal/mol): -1465.893026959