Molecule SMILES: CC12C3CC1OC2=NC3
Rotational constants A, B, C (GHz): 2.30467, 2.04039, 1.85743
Dipole moment mu (Debye): 3.7858
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 891.5822
Zero-point vibrational energy (Hartree): 0.148749
Internal energy at 0 K (Hartree): -401.888359
Internal energy at 298.15 K (Hartree): -401.881266
Enthalpy at 298.15 K (Hartree): -401.880321
Free energy at 298.15 K (Hartree): -401.919354
Heat capacity at 298.15 K (cal/mol K): 28.895
Atomization energy at 0 K (kcal/mol): -1763.336685522
Atomization energy at 298.15 K (kcal/mol): -1774.88410614
Atomization enthalpy at 298.15 K (kcal/mol): -1784.959390644
Atomization free energy at 298.15 K (kcal/mol): -1639.9088027671