Molecule SMILES: C(COC(=O)C#N)O
Rotational constants A, B, C (GHz): 4.26262, 1.08347, 0.90467
Dipole moment mu (Debye): 3.1141
Isotropic polarizability alpha (Bohr^3): 56.86
HOMO energy (Hartree): -0.2932
LUMO energy (Hartree): -0.0758
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1192.7992
Zero-point vibrational energy (Hartree): 0.09398
Internal energy at 0 K (Hartree): -435.757916
Internal energy at 298.15 K (Hartree): -435.74956
Enthalpy at 298.15 K (Hartree): -435.748616
Free energy at 298.15 K (Hartree): -435.792118
Heat capacity at 298.15 K (cal/mol K): 27.856
Atomization energy at 0 K (kcal/mol): -1312.6641142851
Atomization energy at 298.15 K (kcal/mol): -1318.974344789
Atomization enthalpy at 298.15 K (kcal/mol): -1326.0859042861
Atomization free energy at 298.15 K (kcal/mol): -1226.605647498