Molecule SMILES: OC1C2CC3C4C3N2C14
Rotational constants A, B, C (GHz): 3.02678, 1.91231, 1.76739
Dipole moment mu (Debye): 1.3409
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 858.5072
Zero-point vibrational energy (Hartree): 0.150938
Internal energy at 0 K (Hartree): -401.888035
Internal energy at 298.15 K (Hartree): -401.881653
Enthalpy at 298.15 K (Hartree): -401.880709
Free energy at 298.15 K (Hartree): -401.918441
Heat capacity at 298.15 K (cal/mol K): 27.092
Atomization energy at 0 K (kcal/mol): -1763.1333726061
Atomization energy at 298.15 K (kcal/mol): -1775.1269521231
Atomization enthalpy at 298.15 K (kcal/mol): -1785.202864136
Atomization free energy at 298.15 K (kcal/mol): -1639.33588705