Molecule SMILES: CCC12CCC1(CO)N2
Rotational constants A, B, C (GHz): 2.11942, 1.43365, 1.00078
Dipole moment mu (Debye): 1.0031
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1286.3221
Zero-point vibrational energy (Hartree): 0.193746
Internal energy at 0 K (Hartree): -404.308247
Internal energy at 298.15 K (Hartree): -404.298443
Enthalpy at 298.15 K (Hartree): -404.297499
Free energy at 298.15 K (Hartree): -404.342973
Heat capacity at 298.15 K (cal/mol K): 36.602
Atomization energy at 0 K (kcal/mol): -2026.1349446861
Atomization energy at 298.15 K (kcal/mol): -2039.5353993811
Atomization enthalpy at 298.15 K (kcal/mol): -2051.983295414
Atomization free energy at 298.15 K (kcal/mol): -1878.3063744661