Molecule SMILES: CCc1cc(oc1)N
Rotational constants A, B, C (GHz): 5.19792, 1.2494, 1.07494
Dipole moment mu (Debye): 1.5259
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.1813
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1119.19
Zero-point vibrational energy (Hartree): 0.142706
Internal energy at 0 K (Hartree): -363.896122
Internal energy at 298.15 K (Hartree): -363.887946
Enthalpy at 298.15 K (Hartree): -363.887002
Free energy at 298.15 K (Hartree): -363.928865
Heat capacity at 298.15 K (cal/mol K): 30.205
Atomization energy at 0 K (kcal/mol): -1672.056088837
Atomization energy at 298.15 K (kcal/mol): -1682.034736955
Atomization enthalpy at 298.15 K (kcal/mol): -1691.518280472
Atomization free energy at 298.15 K (kcal/mol): -1558.852210219