Molecule SMILES: CCC1C2C3C1C(C)N23
Rotational constants A, B, C (GHz): 2.98806, 1.26882, 1.06587
Dipole moment mu (Debye): 1.6995
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1246.6721
Zero-point vibrational energy (Hartree): 0.194561
Internal energy at 0 K (Hartree): -367.15269
Internal energy at 298.15 K (Hartree): -367.144064
Enthalpy at 298.15 K (Hartree): -367.143119
Free energy at 298.15 K (Hartree): -367.185775
Heat capacity at 298.15 K (cal/mol K): 33.737
Atomization energy at 0 K (kcal/mol): -2065.1973799361
Atomization energy at 298.15 K (kcal/mol): -2079.3376677421
Atomization enthalpy at 298.15 K (kcal/mol): -2091.784936266
Atomization free energy at 298.15 K (kcal/mol): -1916.5950911191