Molecule SMILES: O=CC1(CO1)C#N
Rotational constants A, B, C (GHz): 4.78423, 2.27925, 1.71724
Dipole moment mu (Debye): 2.2343
Isotropic polarizability alpha (Bohr^3): 48.82
HOMO energy (Hartree): -0.2918
LUMO energy (Hartree): -0.0778
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 674.7265
Zero-point vibrational energy (Hartree): 0.064771
Internal energy at 0 K (Hartree): -359.29518
Internal energy at 298.15 K (Hartree): -359.288646
Enthalpy at 298.15 K (Hartree): -359.287702
Free energy at 298.15 K (Hartree): -359.325943
Heat capacity at 298.15 K (cal/mol K): 21.976
Atomization energy at 0 K (kcal/mol): -1063.1596332861
Atomization energy at 298.15 K (kcal/mol): -1067.9475269561
Atomization enthalpy at 298.15 K (kcal/mol): -1073.280725947
Atomization free energy at 298.15 K (kcal/mol): -997.697266897