Molecule SMILES: CC12C3C4C(C1C3O)N24
Rotational constants A, B, C (GHz): 3.00726, 1.76559, 1.46057
Dipole moment mu (Debye): 0.234
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 944.0539
Zero-point vibrational energy (Hartree): 0.148537
Internal energy at 0 K (Hartree): -401.868267
Internal energy at 298.15 K (Hartree): -401.861057
Enthalpy at 298.15 K (Hartree): -401.860112
Free energy at 298.15 K (Hartree): -401.899478
Heat capacity at 298.15 K (cal/mol K): 29.388
Atomization energy at 0 K (kcal/mol): -1750.7287746941
Atomization energy at 298.15 K (kcal/mol): -1762.2027767591
Atomization enthalpy at 298.15 K (kcal/mol): -1772.278061263
Atomization free energy at 298.15 K (kcal/mol): -1627.4364338831