Molecule SMILES: CCC12CN1CC2CO
Rotational constants A, B, C (GHz): 2.35561, 1.17739, 0.98049
Dipole moment mu (Debye): 2.5882
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1337.3972
Zero-point vibrational energy (Hartree): 0.193747
Internal energy at 0 K (Hartree): -404.300892
Internal energy at 298.15 K (Hartree): -404.291225
Enthalpy at 298.15 K (Hartree): -404.290281
Free energy at 298.15 K (Hartree): -404.335705
Heat capacity at 298.15 K (cal/mol K): 36.023
Atomization energy at 0 K (kcal/mol): -2021.519615991
Atomization energy at 298.15 K (kcal/mol): -2035.0060394191
Atomization enthalpy at 298.15 K (kcal/mol): -2047.453935452
Atomization free energy at 298.15 K (kcal/mol): -1873.7456390541