Molecule SMILES: CC12CC3C4OC1C4N23
Rotational constants A, B, C (GHz): 3.06826, 1.96716, 1.79926
Dipole moment mu (Debye): 0.2304
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 856.953
Zero-point vibrational energy (Hartree): 0.149428
Internal energy at 0 K (Hartree): -401.863439
Internal energy at 298.15 K (Hartree): -401.857008
Enthalpy at 298.15 K (Hartree): -401.856064
Free energy at 298.15 K (Hartree): -401.893771
Heat capacity at 298.15 K (cal/mol K): 27.247
Atomization energy at 0 K (kcal/mol): -1747.6991612421
Atomization energy at 298.15 K (kcal/mol): -1759.6619928181
Atomization enthalpy at 298.15 K (kcal/mol): -1769.737904831
Atomization free energy at 298.15 K (kcal/mol): -1623.8552400201