Molecule SMILES: CC1=CC(OC1)C1CN1
Rotational constants A, B, C (GHz): 3.88289, 1.0431, 0.97391
Dipole moment mu (Debye): 2.4707
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1306.4044
Zero-point vibrational energy (Hartree): 0.171518
Internal energy at 0 K (Hartree): -403.128429
Internal energy at 298.15 K (Hartree): -403.119715
Enthalpy at 298.15 K (Hartree): -403.118771
Free energy at 298.15 K (Hartree): -403.162195
Heat capacity at 298.15 K (cal/mol K): 32.457
Atomization energy at 0 K (kcal/mol): -1913.640151238
Atomization energy at 298.15 K (kcal/mol): -1925.947485255
Atomization enthalpy at 298.15 K (kcal/mol): -1937.209389278
Atomization free energy at 298.15 K (kcal/mol): -1778.58013415