Molecule SMILES: CCCC1CN(C1)C=O
Rotational constants A, B, C (GHz): 5.33241, 0.62718, 0.6105
Dipole moment mu (Debye): 4.4864
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1897.2482
Zero-point vibrational energy (Hartree): 0.193723
Internal energy at 0 K (Hartree): -404.367679
Internal energy at 298.15 K (Hartree): -404.357552
Enthalpy at 298.15 K (Hartree): -404.356607
Free energy at 298.15 K (Hartree): -404.404645
Heat capacity at 298.15 K (cal/mol K): 35.431
Atomization energy at 0 K (kcal/mol): -2063.429059574
Atomization energy at 298.15 K (kcal/mol): -2076.6268288621
Atomization enthalpy at 298.15 K (kcal/mol): -2089.074097386
Atomization free energy at 298.15 K (kcal/mol): -1917.0061095141