Molecule SMILES: Cc1cc(oc1C)N
Rotational constants A, B, C (GHz): 3.47908, 1.74725, 1.18186
Dipole moment mu (Debye): 1.3325
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.1733
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1017.9641
Zero-point vibrational energy (Hartree): 0.141659
Internal energy at 0 K (Hartree): -363.905498
Internal energy at 298.15 K (Hartree): -363.896893
Enthalpy at 298.15 K (Hartree): -363.895949
Free energy at 298.15 K (Hartree): -363.9383
Heat capacity at 298.15 K (cal/mol K): 31.278
Atomization energy at 0 K (kcal/mol): -1677.9396132211
Atomization energy at 298.15 K (kcal/mol): -1687.649059978
Atomization enthalpy at 298.15 K (kcal/mol): -1697.132603495
Atomization free energy at 298.15 K (kcal/mol): -1564.7727576341