Molecule SMILES: Cc1cc(oc1C)NC
Rotational constants A, B, C (GHz): 3.1704, 1.12116, 0.85247
Dipole moment mu (Debye): 1.1705
Isotropic polarizability alpha (Bohr^3): 86.23
HOMO energy (Hartree): -0.1687
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1403.8164
Zero-point vibrational energy (Hartree): 0.169845
Internal energy at 0 K (Hartree): -403.186399
Internal energy at 298.15 K (Hartree): -403.176342
Enthalpy at 298.15 K (Hartree): -403.175398
Free energy at 298.15 K (Hartree): -403.221713
Heat capacity at 298.15 K (cal/mol K): 35.907
Atomization energy at 0 K (kcal/mol): -1950.016847968
Atomization energy at 298.15 K (kcal/mol): -1961.481437398
Atomization enthalpy at 298.15 K (kcal/mol): -1972.743341421
Atomization free energy at 298.15 K (kcal/mol): -1815.9282148121