Molecule SMILES: O=CCCC1(CO1)C#N
Rotational constants A, B, C (GHz): 2.93044, 0.88949, 0.73822
Dipole moment mu (Debye): 4.642
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1476.5776
Zero-point vibrational energy (Hartree): 0.121501
Internal energy at 0 K (Hartree): -437.878673
Internal energy at 298.15 K (Hartree): -437.869414
Enthalpy at 298.15 K (Hartree): -437.86847
Free energy at 298.15 K (Hartree): -437.914344
Heat capacity at 298.15 K (cal/mol K): 31.714
Atomization energy at 0 K (kcal/mol): -1620.9254004991
Atomization energy at 298.15 K (kcal/mol): -1629.335903626
Atomization enthalpy at 298.15 K (kcal/mol): -1638.225823629
Atomization free energy at 298.15 K (kcal/mol): -1513.5466879281