Molecule SMILES: C1CN1CCCC=O
Rotational constants A, B, C (GHz): 8.05268, 0.68854, 0.66816
Dipole moment mu (Debye): 2.667
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1651.0143
Zero-point vibrational energy (Hartree): 0.163808
Internal energy at 0 K (Hartree): -365.038675
Internal energy at 298.15 K (Hartree): -365.029694
Enthalpy at 298.15 K (Hartree): -365.028749
Free energy at 298.15 K (Hartree): -365.073731
Heat capacity at 298.15 K (cal/mol K): 31.093
Atomization energy at 0 K (kcal/mol): -1761.1667594001
Atomization energy at 298.15 K (kcal/mol): -1772.4173682611
Atomization enthalpy at 298.15 K (kcal/mol): -1783.086276279
Atomization free energy at 298.15 K (kcal/mol): -1636.043347327