Molecule SMILES: Cc1cocc1NC
Rotational constants A, B, C (GHz): 3.15527, 1.85078, 1.18636
Dipole moment mu (Debye): 1.8544
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.188
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1007.8373
Zero-point vibrational energy (Hartree): 0.142623
Internal energy at 0 K (Hartree): -363.884164
Internal energy at 298.15 K (Hartree): -363.876046
Enthalpy at 298.15 K (Hartree): -363.875102
Free energy at 298.15 K (Hartree): -363.916573
Heat capacity at 298.15 K (cal/mol K): 29.854
Atomization energy at 0 K (kcal/mol): -1664.552336215
Atomization energy at 298.15 K (kcal/mol): -1674.567379855
Atomization enthalpy at 298.15 K (kcal/mol): -1684.050923372
Atomization free energy at 298.15 K (kcal/mol): -1551.138869591