Molecule SMILES: CC1(OC1C=O)C#N
Rotational constants A, B, C (GHz): 4.81609, 1.37437, 1.23974
Dipole moment mu (Debye): 2.3693
Isotropic polarizability alpha (Bohr^3): 60.79
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): -0.073
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 944.818
Zero-point vibrational energy (Hartree): 0.092693
Internal energy at 0 K (Hartree): -398.592765
Internal energy at 298.15 K (Hartree): -398.584828
Enthalpy at 298.15 K (Hartree): -398.583884
Free energy at 298.15 K (Hartree): -398.625138
Heat capacity at 298.15 K (cal/mol K): 27.532
Atomization energy at 0 K (kcal/mol): -1345.706228189
Atomization energy at 298.15 K (kcal/mol): -1352.280012473
Atomization enthalpy at 298.15 K (kcal/mol): -1359.39157197
Atomization free energy at 298.15 K (kcal/mol): -1258.756071113