Molecule SMILES: O=C(CCC#N)C1CO1
Rotational constants A, B, C (GHz): 3.36426, 0.81279, 0.68998
Dipole moment mu (Debye): 4.1802
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1552.5195
Zero-point vibrational energy (Hartree): 0.122264
Internal energy at 0 K (Hartree): -437.892054
Internal energy at 298.15 K (Hartree): -437.882927
Enthalpy at 298.15 K (Hartree): -437.881983
Free energy at 298.15 K (Hartree): -437.927567
Heat capacity at 298.15 K (cal/mol K): 31.34
Atomization energy at 0 K (kcal/mol): -1629.322098428
Atomization energy at 298.15 K (kcal/mol): -1637.815432743
Atomization enthalpy at 298.15 K (kcal/mol): -1646.705352746
Atomization free energy at 298.15 K (kcal/mol): -1521.844239435