Molecule SMILES: CCC12C3C4C3N1CC24
Rotational constants A, B, C (GHz): 3.32983, 1.61621, 1.42129
Dipole moment mu (Debye): 1.4415
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1001.4497
Zero-point vibrational energy (Hartree): 0.172346
Internal energy at 0 K (Hartree): -365.924346
Internal energy at 298.15 K (Hartree): -365.91704
Enthalpy at 298.15 K (Hartree): -365.916096
Free energy at 298.15 K (Hartree): -365.955971
Heat capacity at 298.15 K (cal/mol K): 29.999
Atomization energy at 0 K (kcal/mol): -1922.2520847541
Atomization energy at 298.15 K (kcal/mol): -1935.4435789521
Atomization enthalpy at 298.15 K (kcal/mol): -1946.705482975
Atomization free energy at 298.15 K (kcal/mol): -1786.1045945691