Molecule SMILES: CC12C3CC(OC1=N)C23
Rotational constants A, B, C (GHz): 2.54045, 2.06101, 1.40156
Dipole moment mu (Debye): 3.068
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 956.2902
Zero-point vibrational energy (Hartree): 0.149472
Internal energy at 0 K (Hartree): -401.944567
Internal energy at 298.15 K (Hartree): -401.937326
Enthalpy at 298.15 K (Hartree): -401.936382
Free energy at 298.15 K (Hartree): -401.975908
Heat capacity at 298.15 K (cal/mol K): 29.259
Atomization energy at 0 K (kcal/mol): -1798.6077113941
Atomization energy at 298.15 K (kcal/mol): -1810.0622606801
Atomization enthalpy at 298.15 K (kcal/mol): -1820.138172693
Atomization free energy at 298.15 K (kcal/mol): -1675.3969467531