Molecule SMILES: CCC12C3CC1C(C)N23
Rotational constants A, B, C (GHz): 2.2502, 1.68873, 1.21323
Dipole moment mu (Debye): 1.6198
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1147.1459
Zero-point vibrational energy (Hartree): 0.194698
Internal energy at 0 K (Hartree): -367.160506
Internal energy at 298.15 K (Hartree): -367.151881
Enthalpy at 298.15 K (Hartree): -367.150936
Free energy at 298.15 K (Hartree): -367.193477
Heat capacity at 298.15 K (cal/mol K): 33.931
Atomization energy at 0 K (kcal/mol): -2070.1019902801
Atomization energy at 298.15 K (kcal/mol): -2084.2429055951
Atomization enthalpy at 298.15 K (kcal/mol): -2096.690174119
Atomization free energy at 298.15 K (kcal/mol): -1921.428165437