Molecule SMILES: CC1(CO1)C(C=O)C#N
Rotational constants A, B, C (GHz): 2.29153, 1.34168, 1.08091
Dipole moment mu (Debye): 4.0273
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1152.6374
Zero-point vibrational energy (Hartree): 0.120997
Internal energy at 0 K (Hartree): -437.881807
Internal energy at 298.15 K (Hartree): -437.872479
Enthalpy at 298.15 K (Hartree): -437.871535
Free energy at 298.15 K (Hartree): -437.916627
Heat capacity at 298.15 K (cal/mol K): 32.509
Atomization energy at 0 K (kcal/mol): -1622.8920137051
Atomization energy at 298.15 K (kcal/mol): -1631.259218711
Atomization enthalpy at 298.15 K (kcal/mol): -1640.149138714
Atomization free energy at 298.15 K (kcal/mol): -1514.979290975