Molecule SMILES: C(C1CN1)C1=CC=CO1
Rotational constants A, B, C (GHz): 4.68362, 0.91508, 0.87875
Dipole moment mu (Debye): 1.7314
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1363.6008
Zero-point vibrational energy (Hartree): 0.149323
Internal energy at 0 K (Hartree): -401.947699
Internal energy at 298.15 K (Hartree): -401.939741
Enthalpy at 298.15 K (Hartree): -401.938796
Free energy at 298.15 K (Hartree): -401.981523
Heat capacity at 298.15 K (cal/mol K): 29.676
Atomization energy at 0 K (kcal/mol): -1800.573069582
Atomization energy at 298.15 K (kcal/mol): -1811.5776949151
Atomization enthalpy at 298.15 K (kcal/mol): -1821.652979419
Atomization free energy at 298.15 K (kcal/mol): -1678.920409788