Molecule SMILES: C(C1CO1)N1C=CC=C1
Rotational constants A, B, C (GHz): 5.01648, 0.96089, 0.85153
Dipole moment mu (Debye): 3.0572
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1346.2439
Zero-point vibrational energy (Hartree): 0.148959
Internal energy at 0 K (Hartree): -401.952994
Internal energy at 298.15 K (Hartree): -401.944984
Enthalpy at 298.15 K (Hartree): -401.94404
Free energy at 298.15 K (Hartree): -401.986937
Heat capacity at 298.15 K (cal/mol K): 29.817
Atomization energy at 0 K (kcal/mol): -1803.895729737
Atomization energy at 298.15 K (kcal/mol): -1814.867724602
Atomization enthalpy at 298.15 K (kcal/mol): -1824.943636615
Atomization free energy at 298.15 K (kcal/mol): -1682.317743514