Molecule SMILES: C1CC11CC2C3CC1N23
Rotational constants A, B, C (GHz): 3.51545, 1.55151, 1.39062
Dipole moment mu (Debye): 1.6589
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1003.3184
Zero-point vibrational energy (Hartree): 0.173948
Internal energy at 0 K (Hartree): -365.96834
Internal energy at 298.15 K (Hartree): -365.961386
Enthalpy at 298.15 K (Hartree): -365.960441
Free energy at 298.15 K (Hartree): -365.99947
Heat capacity at 298.15 K (cal/mol K): 29.149
Atomization energy at 0 K (kcal/mol): -1949.8587157001
Atomization energy at 298.15 K (kcal/mol): -1963.2710930661
Atomization enthalpy at 298.15 K (kcal/mol): -1974.53236958
Atomization free energy at 298.15 K (kcal/mol): -1813.40060856