Molecule SMILES: CC12C3CC4C1N4C23
Rotational constants A, B, C (GHz): 4.00915, 2.32136, 2.04919
Dipole moment mu (Debye): 1.8908
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 742.7656
Zero-point vibrational energy (Hartree): 0.144168
Internal energy at 0 K (Hartree): -326.675056
Internal energy at 298.15 K (Hartree): -326.668942
Enthalpy at 298.15 K (Hartree): -326.667998
Free energy at 298.15 K (Hartree): -326.704836
Heat capacity at 298.15 K (cal/mol K): 25.232
Atomization energy at 0 K (kcal/mol): -1670.011037006
Atomization energy at 298.15 K (kcal/mol): -1681.2842361911
Atomization enthalpy at 298.15 K (kcal/mol): -1690.767779708
Atomization free energy at 298.15 K (kcal/mol): -1555.2038728931