Molecule SMILES: CC1=NC2C3CC(O1)C23
Rotational constants A, B, C (GHz): 3.52581, 1.61189, 1.37105
Dipole moment mu (Debye): 1.6793
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 982.8952
Zero-point vibrational energy (Hartree): 0.149827
Internal energy at 0 K (Hartree): -401.942783
Internal energy at 298.15 K (Hartree): -401.935721
Enthalpy at 298.15 K (Hartree): -401.934777
Free energy at 298.15 K (Hartree): -401.974045
Heat capacity at 298.15 K (cal/mol K): 28.525
Atomization energy at 0 K (kcal/mol): -1797.4882353381
Atomization energy at 298.15 K (kcal/mol): -1809.0551087351
Atomization enthalpy at 298.15 K (kcal/mol): -1819.131020748
Atomization free energy at 298.15 K (kcal/mol): -1674.227897486