Molecule SMILES: CC12C3C4OC1(C)C4N23
Rotational constants A, B, C (GHz): 2.40379, 2.23974, 1.58282
Dipole moment mu (Debye): 0.6231
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 913.9542
Zero-point vibrational energy (Hartree): 0.147131
Internal energy at 0 K (Hartree): -401.867053
Internal energy at 298.15 K (Hartree): -401.859577
Enthalpy at 298.15 K (Hartree): -401.858633
Free energy at 298.15 K (Hartree): -401.898486
Heat capacity at 298.15 K (cal/mol K): 29.899
Atomization energy at 0 K (kcal/mol): -1749.9669787681
Atomization energy at 298.15 K (kcal/mol): -1761.274063439
Atomization enthalpy at 298.15 K (kcal/mol): -1771.349975452
Atomization free energy at 298.15 K (kcal/mol): -1626.813944955