Molecule SMILES: COCC(C)(CO)C#N
Rotational constants A, B, C (GHz): 2.57628, 1.01757, 0.89014
Dipole moment mu (Debye): 3.9576
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1407.6456
Zero-point vibrational energy (Hartree): 0.168113
Internal energy at 0 K (Hartree): -440.285032
Internal energy at 298.15 K (Hartree): -440.274209
Enthalpy at 298.15 K (Hartree): -440.273265
Free energy at 298.15 K (Hartree): -440.321132
Heat capacity at 298.15 K (cal/mol K): 37.847
Atomization energy at 0 K (kcal/mol): -1875.2340904021
Atomization energy at 298.15 K (kcal/mol): -1886.217380429
Atomization enthalpy at 298.15 K (kcal/mol): -1897.479284452
Atomization free energy at 298.15 K (kcal/mol): -1741.382655648