Molecule SMILES: C(C1CO1)C1=CC=CN1
Rotational constants A, B, C (GHz): 4.83744, 0.99452, 0.86258
Dipole moment mu (Debye): 2.0414
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1326.8341
Zero-point vibrational energy (Hartree): 0.149518
Internal energy at 0 K (Hartree): -401.964421
Internal energy at 298.15 K (Hartree): -401.956502
Enthalpy at 298.15 K (Hartree): -401.955557
Free energy at 298.15 K (Hartree): -401.997537
Heat capacity at 298.15 K (cal/mol K): 30.066
Atomization energy at 0 K (kcal/mol): -1811.0662750801
Atomization energy at 298.15 K (kcal/mol): -1822.095373264
Atomization enthalpy at 298.15 K (kcal/mol): -1832.170657768
Atomization free energy at 298.15 K (kcal/mol): -1688.9693389141