Molecule SMILES: C1C2C3C4CC1C(C4)N23
Rotational constants A, B, C (GHz): 2.76193, 2.29209, 1.95864
Dipole moment mu (Debye): 1.5729
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 834.8609
Zero-point vibrational energy (Hartree): 0.177529
Internal energy at 0 K (Hartree): -366.016333
Internal energy at 298.15 K (Hartree): -366.010731
Enthalpy at 298.15 K (Hartree): -366.009787
Free energy at 298.15 K (Hartree): -366.045823
Heat capacity at 298.15 K (cal/mol K): 25.778
Atomization energy at 0 K (kcal/mol): -1979.974755137
Atomization energy at 298.15 K (kcal/mol): -1994.2355246711
Atomization enthalpy at 298.15 K (kcal/mol): -2005.497428694
Atomization free energy at 298.15 K (kcal/mol): -1842.4875332371