Molecule SMILES: CC1OC1C1=CC=CN1
Rotational constants A, B, C (GHz): 3.76068, 1.07508, 1.0232
Dipole moment mu (Debye): 2.9884
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1233.6707
Zero-point vibrational energy (Hartree): 0.148611
Internal energy at 0 K (Hartree): -401.967598
Internal energy at 298.15 K (Hartree): -401.959406
Enthalpy at 298.15 K (Hartree): -401.958462
Free energy at 298.15 K (Hartree): -402.000788
Heat capacity at 298.15 K (cal/mol K): 31.099
Atomization energy at 0 K (kcal/mol): -1813.0598711731
Atomization energy at 298.15 K (kcal/mol): -1823.9176594
Atomization enthalpy at 298.15 K (kcal/mol): -1833.993571413
Atomization free energy at 298.15 K (kcal/mol): -1691.009370673