Molecule SMILES: C(C1CN1)C1=COC=C1
Rotational constants A, B, C (GHz): 5.14336, 0.88689, 0.78677
Dipole moment mu (Debye): 1.5105
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1421.6219
Zero-point vibrational energy (Hartree): 0.149473
Internal energy at 0 K (Hartree): -401.943803
Internal energy at 298.15 K (Hartree): -401.93586
Enthalpy at 298.15 K (Hartree): -401.934916
Free energy at 298.15 K (Hartree): -401.977606
Heat capacity at 298.15 K (cal/mol K): 29.671
Atomization energy at 0 K (kcal/mol): -1798.128294518
Atomization energy at 298.15 K (kcal/mol): -1809.1423324861
Atomization enthalpy at 298.15 K (kcal/mol): -1819.218244499
Atomization free energy at 298.15 K (kcal/mol): -1676.462457035