Molecule SMILES: OC12CN3C1CCC23
Rotational constants A, B, C (GHz): 3.28468, 2.40403, 1.99804
Dipole moment mu (Debye): 1.5978
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 755.2235
Zero-point vibrational energy (Hartree): 0.144446
Internal energy at 0 K (Hartree): -363.80735
Internal energy at 298.15 K (Hartree): -363.800971
Enthalpy at 298.15 K (Hartree): -363.800026
Free energy at 298.15 K (Hartree): -363.837447
Heat capacity at 298.15 K (cal/mol K): 25.979
Atomization energy at 0 K (kcal/mol): -1616.350859889
Atomization energy at 298.15 K (kcal/mol): -1627.45714168
Atomization enthalpy at 298.15 K (kcal/mol): -1636.940057688
Atomization free energy at 298.15 K (kcal/mol): -1501.486592457