Molecule SMILES: CC12C3C4N3C1(C)C24O
Rotational constants A, B, C (GHz): 1.95417, 1.84645, 1.79012
Dipole moment mu (Debye): 1.286
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 969.66
Zero-point vibrational energy (Hartree): 0.145382
Internal energy at 0 K (Hartree): -401.831637
Internal energy at 298.15 K (Hartree): -401.823122
Enthalpy at 298.15 K (Hartree): -401.822178
Free energy at 298.15 K (Hartree): -401.864205
Heat capacity at 298.15 K (cal/mol K): 32.652
Atomization energy at 0 K (kcal/mol): -1727.743120024
Atomization energy at 298.15 K (kcal/mol): -1738.3982228441
Atomization enthalpy at 298.15 K (kcal/mol): -1748.474134857
Atomization free energy at 298.15 K (kcal/mol): -1605.3023089261