Molecule SMILES: CC(CO)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.26038, 1.18104, 1.04287
Dipole moment mu (Debye): 2.6823
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1244.6302
Zero-point vibrational energy (Hartree): 0.14518
Internal energy at 0 K (Hartree): -439.06855
Internal energy at 298.15 K (Hartree): -439.058694
Enthalpy at 298.15 K (Hartree): -439.05775
Free energy at 298.15 K (Hartree): -439.10358
Heat capacity at 298.15 K (cal/mol K): 34.973
Atomization energy at 0 K (kcal/mol): -1739.7323069781
Atomization energy at 298.15 K (kcal/mol): -1749.54529272
Atomization enthalpy at 298.15 K (kcal/mol): -1759.621204733
Atomization free energy at 298.15 K (kcal/mol): -1618.5803993661