Molecule SMILES: CC(C)(O)C(O)CC#N
Rotational constants A, B, C (GHz): 2.95418, 0.9554, 0.87914
Dipole moment mu (Debye): 5.9062
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1397.823
Zero-point vibrational energy (Hartree): 0.167131
Internal energy at 0 K (Hartree): -440.303478
Internal energy at 298.15 K (Hartree): -440.292612
Enthalpy at 298.15 K (Hartree): -440.291668
Free energy at 298.15 K (Hartree): -440.339215
Heat capacity at 298.15 K (cal/mol K): 39.531
Atomization energy at 0 K (kcal/mol): -1886.8091214161
Atomization energy at 298.15 K (kcal/mol): -1897.765428556
Atomization enthalpy at 298.15 K (kcal/mol): -1909.027332579
Atomization free energy at 298.15 K (kcal/mol): -1752.729900895