Molecule SMILES: C1CC23NC2CCC=C13
Rotational constants A, B, C (GHz): 2.76301, 1.76394, 1.25623
Dipole moment mu (Debye): 1.4781
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1048.1375
Zero-point vibrational energy (Hartree): 0.173896
Internal energy at 0 K (Hartree): -365.989993
Internal energy at 298.15 K (Hartree): -365.982636
Enthalpy at 298.15 K (Hartree): -365.981692
Free energy at 298.15 K (Hartree): -366.021379
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1963.446168077
Atomization energy at 298.15 K (kcal/mol): -1976.6056593161
Atomization enthalpy at 298.15 K (kcal/mol): -1987.867563339
Atomization free energy at 298.15 K (kcal/mol): -1827.148703241