Molecule SMILES: CCC12C3C4N1C4(C)C23
Rotational constants A, B, C (GHz): 3.84503, 1.19941, 1.17315
Dipole moment mu (Debye): 1.6113
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1181.5841
Zero-point vibrational energy (Hartree): 0.169518
Internal energy at 0 K (Hartree): -365.907045
Internal energy at 298.15 K (Hartree): -365.898527
Enthalpy at 298.15 K (Hartree): -365.897583
Free energy at 298.15 K (Hartree): -365.939989
Heat capacity at 298.15 K (cal/mol K): 32.959
Atomization energy at 0 K (kcal/mol): -1911.395551545
Atomization energy at 298.15 K (kcal/mol): -1923.8265048351
Atomization enthalpy at 298.15 K (kcal/mol): -1935.088408858
Atomization free energy at 298.15 K (kcal/mol): -1776.0757457311