Molecule SMILES: C(C(CO)(C#N)O)O
Rotational constants A, B, C (GHz): 2.4895, 1.78982, 1.32118
Dipole moment mu (Debye): 1.8644
Isotropic polarizability alpha (Bohr^3): 57.44
HOMO energy (Hartree): -0.286
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 947.0806
Zero-point vibrational energy (Hartree): 0.117496
Internal energy at 0 K (Hartree): -436.934838
Internal energy at 298.15 K (Hartree): -436.926205
Enthalpy at 298.15 K (Hartree): -436.92526
Free energy at 298.15 K (Hartree): -436.96785
Heat capacity at 298.15 K (cal/mol K): 31.178
Atomization energy at 0 K (kcal/mol): -1423.3416416691
Atomization energy at 298.15 K (kcal/mol): -1431.255157668
Atomization enthalpy at 298.15 K (kcal/mol): -1439.552081666
Atomization free energy at 298.15 K (kcal/mol): -1323.1654774