Molecule SMILES: CCC12CN1CC2=O
Rotational constants A, B, C (GHz): 3.10062, 1.96406, 1.39266
Dipole moment mu (Debye): 2.0267
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 924.578
Zero-point vibrational energy (Hartree): 0.141654
Internal energy at 0 K (Hartree): -363.842425
Internal energy at 298.15 K (Hartree): -363.834668
Enthalpy at 298.15 K (Hartree): -363.833724
Free energy at 298.15 K (Hartree): -363.874749
Heat capacity at 298.15 K (cal/mol K): 28.751
Atomization energy at 0 K (kcal/mol): -1638.360738064
Atomization energy at 298.15 K (kcal/mol): -1648.6023124531
Atomization enthalpy at 298.15 K (kcal/mol): -1658.08585597
Atomization free energy at 298.15 K (kcal/mol): -1524.8939331751