Molecule SMILES: CN1C2C3C4C1C2C34O
Rotational constants A, B, C (GHz): 4.46407, 1.37867, 1.35275
Dipole moment mu (Debye): 1.2787
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 995.5893
Zero-point vibrational energy (Hartree): 0.148003
Internal energy at 0 K (Hartree): -401.850804
Internal energy at 298.15 K (Hartree): -401.843622
Enthalpy at 298.15 K (Hartree): -401.842678
Free energy at 298.15 K (Hartree): -401.881887
Heat capacity at 298.15 K (cal/mol K): 29.587
Atomization energy at 0 K (kcal/mol): -1739.770585027
Atomization energy at 298.15 K (kcal/mol): -1751.262157344
Atomization enthalpy at 298.15 K (kcal/mol): -1761.338069357
Atomization free energy at 298.15 K (kcal/mol): -1616.397923064