Molecule SMILES: C1CC11CC2COC2=N1
Rotational constants A, B, C (GHz): 4.5103, 1.23918, 1.09758
Dipole moment mu (Debye): 3.4974
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1122.7359
Zero-point vibrational energy (Hartree): 0.149249
Internal energy at 0 K (Hartree): -401.91054
Internal energy at 298.15 K (Hartree): -401.903366
Enthalpy at 298.15 K (Hartree): -401.902421
Free energy at 298.15 K (Hartree): -401.942025
Heat capacity at 298.15 K (cal/mol K): 28.924
Atomization energy at 0 K (kcal/mol): -1777.2554626511
Atomization energy at 298.15 K (kcal/mol): -1788.7520550401
Atomization enthalpy at 298.15 K (kcal/mol): -1798.827339544
Atomization free energy at 298.15 K (kcal/mol): -1654.1350593061