Molecule SMILES: CC(O)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.9025, 1.92781, 1.35117
Dipole moment mu (Debye): 2.5612
Isotropic polarizability alpha (Bohr^3): 61.62
HOMO energy (Hartree): -0.29
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 907.7086
Zero-point vibrational energy (Hartree): 0.11707
Internal energy at 0 K (Hartree): -399.786396
Internal energy at 298.15 K (Hartree): -399.778215
Enthalpy at 298.15 K (Hartree): -399.777271
Free energy at 298.15 K (Hartree): -399.818886
Heat capacity at 298.15 K (cal/mol K): 29.745
Atomization energy at 0 K (kcal/mol): -1466.8688034541
Atomization energy at 298.15 K (kcal/mol): -1475.06658103
Atomization enthalpy at 298.15 K (kcal/mol): -1483.364132537
Atomization free energy at 298.15 K (kcal/mol): -1366.621103159