Molecule SMILES: C1CC(O1)C1=CC=CN1
Rotational constants A, B, C (GHz): 4.68232, 1.06826, 0.97425
Dipole moment mu (Debye): 1.818
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1238.3542
Zero-point vibrational energy (Hartree): 0.150189
Internal energy at 0 K (Hartree): -401.965488
Internal energy at 298.15 K (Hartree): -401.957778
Enthalpy at 298.15 K (Hartree): -401.956834
Free energy at 298.15 K (Hartree): -401.998549
Heat capacity at 298.15 K (cal/mol K): 29.196
Atomization energy at 0 K (kcal/mol): -1811.7358271831
Atomization energy at 298.15 K (kcal/mol): -1822.8960747481
Atomization enthalpy at 298.15 K (kcal/mol): -1832.971986761
Atomization free energy at 298.15 K (kcal/mol): -1689.6043780221