Molecule SMILES: CC1OC(=O)C1CC#N
Rotational constants A, B, C (GHz): 2.6544, 1.20719, 0.89282
Dipole moment mu (Debye): 6.2447
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2857
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1258.7234
Zero-point vibrational energy (Hartree): 0.123628
Internal energy at 0 K (Hartree): -437.928691
Internal energy at 298.15 K (Hartree): -437.919961
Enthalpy at 298.15 K (Hartree): -437.919017
Free energy at 298.15 K (Hartree): -437.962988
Heat capacity at 298.15 K (cal/mol K): 30.798
Atomization energy at 0 K (kcal/mol): -1652.3121456611
Atomization energy at 298.15 K (kcal/mol): -1661.054601049
Atomization enthalpy at 298.15 K (kcal/mol): -1669.944521052
Atomization free energy at 298.15 K (kcal/mol): -1544.071235724