Molecule SMILES: OC1CC(CC#N)C1=O
Rotational constants A, B, C (GHz): 3.9833, 0.94183, 0.81464
Dipole moment mu (Debye): 4.3914
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1348.8921
Zero-point vibrational energy (Hartree): 0.122791
Internal energy at 0 K (Hartree): -437.898807
Internal energy at 298.15 K (Hartree): -437.889781
Enthalpy at 298.15 K (Hartree): -437.888837
Free energy at 298.15 K (Hartree): -437.933449
Heat capacity at 298.15 K (cal/mol K): 31.775
Atomization energy at 0 K (kcal/mol): -1633.559666705
Atomization energy at 298.15 K (kcal/mol): -1642.1163794291
Atomization enthalpy at 298.15 K (kcal/mol): -1651.006299432
Atomization free energy at 298.15 K (kcal/mol): -1525.5352473731