Molecule SMILES: CC1=CC(=N)OC11CC1
Rotational constants A, B, C (GHz): 2.70357, 1.54069, 1.07188
Dipole moment mu (Debye): 4.7065
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1137.981
Zero-point vibrational energy (Hartree): 0.147643
Internal energy at 0 K (Hartree): -401.967184
Internal energy at 298.15 K (Hartree): -401.958997
Enthalpy at 298.15 K (Hartree): -401.958053
Free energy at 298.15 K (Hartree): -401.999771
Heat capacity at 298.15 K (cal/mol K): 31.691
Atomization energy at 0 K (kcal/mol): -1812.800082447
Atomization energy at 298.15 K (kcal/mol): -1823.6610082191
Atomization enthalpy at 298.15 K (kcal/mol): -1833.736920232
Atomization free energy at 298.15 K (kcal/mol): -1690.3711940201