Molecule SMILES: CC12CC3N4C1C4C23O
Rotational constants A, B, C (GHz): 2.36253, 2.07344, 1.76945
Dipole moment mu (Debye): 1.1857
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 892.0411
Zero-point vibrational energy (Hartree): 0.147729
Internal energy at 0 K (Hartree): -401.863756
Internal energy at 298.15 K (Hartree): -401.85641
Enthalpy at 298.15 K (Hartree): -401.855466
Free energy at 298.15 K (Hartree): -401.894916
Heat capacity at 298.15 K (cal/mol K): 30.077
Atomization energy at 0 K (kcal/mol): -1747.8980815951
Atomization energy at 298.15 K (kcal/mol): -1759.286742436
Atomization enthalpy at 298.15 K (kcal/mol): -1769.362654449
Atomization free energy at 298.15 K (kcal/mol): -1624.5737378251