Molecule SMILES: CC12CN1CCCC2O
Rotational constants A, B, C (GHz): 2.12255, 1.76442, 1.21754
Dipole moment mu (Debye): 2.202
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1125.2993
Zero-point vibrational energy (Hartree): 0.19509
Internal energy at 0 K (Hartree): -404.334256
Internal energy at 298.15 K (Hartree): -404.325382
Enthalpy at 298.15 K (Hartree): -404.324438
Free energy at 298.15 K (Hartree): -404.367189
Heat capacity at 298.15 K (cal/mol K): 35.115
Atomization energy at 0 K (kcal/mol): -2042.455826267
Atomization energy at 298.15 K (kcal/mol): -2056.4398643321
Atomization enthalpy at 298.15 K (kcal/mol): -2068.887760365
Atomization free energy at 298.15 K (kcal/mol): -1893.50213241