Molecule SMILES: CCC12CC3(CC3)C1N2
Rotational constants A, B, C (GHz): 4.17146, 0.99493, 0.94009
Dipole moment mu (Debye): 1.3829
Isotropic polarizability alpha (Bohr^3): 87.39
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1373.591
Zero-point vibrational energy (Hartree): 0.194416
Internal energy at 0 K (Hartree): -367.164391
Internal energy at 298.15 K (Hartree): -367.155484
Enthalpy at 298.15 K (Hartree): -367.15454
Free energy at 298.15 K (Hartree): -367.197998
Heat capacity at 298.15 K (cal/mol K): 34.709
Atomization energy at 0 K (kcal/mol): -2072.5398627451
Atomization energy at 298.15 K (kcal/mol): -2086.5038205221
Atomization enthalpy at 298.15 K (kcal/mol): -2098.951716555
Atomization free energy at 298.15 K (kcal/mol): -1924.2651336261