Molecule SMILES: CCC12NC1CC2CO
Rotational constants A, B, C (GHz): 2.22839, 1.27786, 0.94808
Dipole moment mu (Debye): 2.5903
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1331.8399
Zero-point vibrational energy (Hartree): 0.193953
Internal energy at 0 K (Hartree): -404.303677
Internal energy at 298.15 K (Hartree): -404.294022
Enthalpy at 298.15 K (Hartree): -404.293078
Free energy at 298.15 K (Hartree): -404.338319
Heat capacity at 298.15 K (cal/mol K): 36.218
Atomization energy at 0 K (kcal/mol): -2023.267228556
Atomization energy at 298.15 K (kcal/mol): -2036.761182092
Atomization enthalpy at 298.15 K (kcal/mol): -2049.209078125
Atomization free energy at 298.15 K (kcal/mol): -1875.38594758