Molecule SMILES: CC12C3CN1C(=N)C23O
Rotational constants A, B, C (GHz): 2.16525, 1.86366, 1.53481
Dipole moment mu (Debye): 2.1952
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 969.982
Zero-point vibrational energy (Hartree): 0.135614
Internal energy at 0 K (Hartree): -417.937004
Internal energy at 298.15 K (Hartree): -417.928903
Enthalpy at 298.15 K (Hartree): -417.927959
Free energy at 298.15 K (Hartree): -417.96933
Heat capacity at 298.15 K (cal/mol K): 31.132
Atomization energy at 0 K (kcal/mol): -1645.257689483
Atomization energy at 298.15 K (kcal/mol): -1655.283400776
Atomization enthalpy at 298.15 K (kcal/mol): -1664.766316784
Atomization free energy at 298.15 K (kcal/mol): -1529.0423951741