Molecule SMILES: O=C1CCC(CC#N)O1
Rotational constants A, B, C (GHz): 3.13161, 1.10693, 0.89054
Dipole moment mu (Debye): 6.5516
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1262.3282
Zero-point vibrational energy (Hartree): 0.125096
Internal energy at 0 K (Hartree): -437.950143
Internal energy at 298.15 K (Hartree): -437.941988
Enthalpy at 298.15 K (Hartree): -437.941044
Free energy at 298.15 K (Hartree): -437.983908
Heat capacity at 298.15 K (cal/mol K): 29.305
Atomization energy at 0 K (kcal/mol): -1665.7734687291
Atomization energy at 298.15 K (kcal/mol): -1674.8767417921
Atomization enthalpy at 298.15 K (kcal/mol): -1683.766661795
Atomization free energy at 298.15 K (kcal/mol): -1557.198724004