Molecule SMILES: CCC12CN3C(CC1)C23
Rotational constants A, B, C (GHz): 3.17571, 1.40429, 1.21727
Dipole moment mu (Debye): 1.8666
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1131.7068
Zero-point vibrational energy (Hartree): 0.196395
Internal energy at 0 K (Hartree): -367.185079
Internal energy at 298.15 K (Hartree): -367.177088
Enthalpy at 298.15 K (Hartree): -367.176143
Free energy at 298.15 K (Hartree): -367.217291
Heat capacity at 298.15 K (cal/mol K): 32.377
Atomization energy at 0 K (kcal/mol): -2085.521768937
Atomization energy at 298.15 K (kcal/mol): -2100.0605249581
Atomization enthalpy at 298.15 K (kcal/mol): -2112.507793482
Atomization free energy at 298.15 K (kcal/mol): -1936.371664763