Molecule SMILES: O=CC1(CC#N)CCO1
Rotational constants A, B, C (GHz): 2.32056, 1.4269, 1.07523
Dipole moment mu (Debye): 6.0557
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1136.1485
Zero-point vibrational energy (Hartree): 0.122339
Internal energy at 0 K (Hartree): -437.884311
Internal energy at 298.15 K (Hartree): -437.875385
Enthalpy at 298.15 K (Hartree): -437.874441
Free energy at 298.15 K (Hartree): -437.919049
Heat capacity at 298.15 K (cal/mol K): 30.936
Atomization energy at 0 K (kcal/mol): -1624.4632962411
Atomization energy at 298.15 K (kcal/mol): -1633.0827598651
Atomization enthalpy at 298.15 K (kcal/mol): -1641.972679868
Atomization free energy at 298.15 K (kcal/mol): -1516.4991177731