Molecule SMILES: CC12CN3C1C1OC1C23
Rotational constants A, B, C (GHz): 2.88708, 1.99488, 1.56596
Dipole moment mu (Debye): 0.6957
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 899.5097
Zero-point vibrational energy (Hartree): 0.148968
Internal energy at 0 K (Hartree): -401.853288
Internal energy at 298.15 K (Hartree): -401.846525
Enthalpy at 298.15 K (Hartree): -401.845581
Free energy at 298.15 K (Hartree): -401.884015
Heat capacity at 298.15 K (cal/mol K): 28.139
Atomization energy at 0 K (kcal/mol): -1741.3293173831
Atomization energy at 298.15 K (kcal/mol): -1753.083815971
Atomization enthalpy at 298.15 K (kcal/mol): -1763.159727984
Atomization free energy at 298.15 K (kcal/mol): -1617.733262216