Molecule SMILES: OC1CCC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.26099, 1.67911, 1.11678
Dipole moment mu (Debye): 4.8806
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1072.3079
Zero-point vibrational energy (Hartree): 0.124171
Internal energy at 0 K (Hartree): -437.928811
Internal energy at 298.15 K (Hartree): -437.92051
Enthalpy at 298.15 K (Hartree): -437.919566
Free energy at 298.15 K (Hartree): -437.962203
Heat capacity at 298.15 K (cal/mol K): 30.621
Atomization energy at 0 K (kcal/mol): -1652.3874467411
Atomization energy at 298.15 K (kcal/mol): -1661.3991034901
Atomization enthalpy at 298.15 K (kcal/mol): -1670.289023493
Atomization free energy at 298.15 K (kcal/mol): -1543.578641159