Molecule SMILES: CN1CCC(=C1)C=O
Rotational constants A, B, C (GHz): 5.66958, 1.23105, 1.03505
Dipole moment mu (Debye): 5.7696
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1116.1787
Zero-point vibrational energy (Hartree): 0.142738
Internal energy at 0 K (Hartree): -363.889539
Internal energy at 298.15 K (Hartree): -363.881502
Enthalpy at 298.15 K (Hartree): -363.880558
Free energy at 298.15 K (Hartree): -363.922231
Heat capacity at 298.15 K (cal/mol K): 28.473
Atomization energy at 0 K (kcal/mol): -1667.92519709
Atomization energy at 298.15 K (kcal/mol): -1677.9910689591
Atomization enthalpy at 298.15 K (kcal/mol): -1687.474612476
Atomization free energy at 298.15 K (kcal/mol): -1554.689315513