Molecule SMILES: OC1C(CCC1=O)C#N
Rotational constants A, B, C (GHz): 2.95146, 1.28232, 0.93277
Dipole moment mu (Debye): 4.2051
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1183.8389
Zero-point vibrational energy (Hartree): 0.124244
Internal energy at 0 K (Hartree): -437.928795
Internal energy at 298.15 K (Hartree): -437.92047
Enthalpy at 298.15 K (Hartree): -437.919526
Free energy at 298.15 K (Hartree): -437.962096
Heat capacity at 298.15 K (cal/mol K): 30.636
Atomization energy at 0 K (kcal/mol): -1652.3774065971
Atomization energy at 298.15 K (kcal/mol): -1661.3740031301
Atomization enthalpy at 298.15 K (kcal/mol): -1670.263923133
Atomization free energy at 298.15 K (kcal/mol): -1543.5114976961