Molecule SMILES: COC(CO)(CO)C#N
Rotational constants A, B, C (GHz): 1.83085, 1.5333, 1.11462
Dipole moment mu (Debye): 4.0693
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1171.9294
Zero-point vibrational energy (Hartree): 0.144937
Internal energy at 0 K (Hartree): -476.200936
Internal energy at 298.15 K (Hartree): -476.190683
Enthalpy at 298.15 K (Hartree): -476.189739
Free energy at 298.15 K (Hartree): -476.235982
Heat capacity at 298.15 K (cal/mol K): 36.434
Atomization energy at 0 K (kcal/mol): -1686.1298606891
Atomization energy at 298.15 K (kcal/mol): -1695.693097849
Atomization enthalpy at 298.15 K (kcal/mol): -1705.769009862
Atomization free energy at 298.15 K (kcal/mol): -1564.731969549