Molecule SMILES: OC12CC3CN4C(C14)C23
Rotational constants A, B, C (GHz): 3.02801, 2.02477, 1.60508
Dipole moment mu (Debye): 0.9699
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 872.7269
Zero-point vibrational energy (Hartree): 0.149837
Internal energy at 0 K (Hartree): -401.891621
Internal energy at 298.15 K (Hartree): -401.885082
Enthalpy at 298.15 K (Hartree): -401.884137
Free energy at 298.15 K (Hartree): -401.922007
Heat capacity at 298.15 K (cal/mol K): 27.936
Atomization energy at 0 K (kcal/mol): -1765.38361988
Atomization energy at 298.15 K (kcal/mol): -1777.278680484
Atomization enthalpy at 298.15 K (kcal/mol): -1787.353964988
Atomization free energy at 298.15 K (kcal/mol): -1641.5735841441