Molecule SMILES: CC(O)CC1(CO1)C#N
Rotational constants A, B, C (GHz): 2.48091, 1.22252, 0.92343
Dipole moment mu (Debye): 4.4541
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1292.373
Zero-point vibrational energy (Hartree): 0.14491
Internal energy at 0 K (Hartree): -439.072024
Internal energy at 298.15 K (Hartree): -439.062253
Enthalpy at 298.15 K (Hartree): -439.061309
Free energy at 298.15 K (Hartree): -439.107256
Heat capacity at 298.15 K (cal/mol K): 34.975
Atomization energy at 0 K (kcal/mol): -1741.9122732441
Atomization energy at 298.15 K (kcal/mol): -1751.7785972511
Atomization enthalpy at 298.15 K (kcal/mol): -1761.854509264
Atomization free energy at 298.15 K (kcal/mol): -1620.8871224501