Molecule SMILES: Cc1ccoc1NC
Rotational constants A, B, C (GHz): 3.14446, 1.9142, 1.23558
Dipole moment mu (Debye): 1.4538
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.1756
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 988.3871
Zero-point vibrational energy (Hartree): 0.142295
Internal energy at 0 K (Hartree): -363.887451
Internal energy at 298.15 K (Hartree): -363.879094
Enthalpy at 298.15 K (Hartree): -363.87815
Free energy at 298.15 K (Hartree): -363.92074
Heat capacity at 298.15 K (cal/mol K): 29.916
Atomization energy at 0 K (kcal/mol): -1666.614958298
Atomization energy at 298.15 K (kcal/mol): -1676.4800272871
Atomization enthalpy at 298.15 K (kcal/mol): -1685.963570804
Atomization free energy at 298.15 K (kcal/mol): -1553.753699594