Molecule SMILES: CC(CCC#N)OC=O
Rotational constants A, B, C (GHz): 2.73528, 0.76851, 0.6238
Dipole moment mu (Debye): 4.6477
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2903
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1710.9037
Zero-point vibrational energy (Hartree): 0.145246
Internal energy at 0 K (Hartree): -439.131343
Internal energy at 298.15 K (Hartree): -439.121264
Enthalpy at 298.15 K (Hartree): -439.12032
Free energy at 298.15 K (Hartree): -439.167814
Heat capacity at 298.15 K (cal/mol K): 34.368
Atomization energy at 0 K (kcal/mol): -1779.1354796151
Atomization energy at 298.15 K (kcal/mol): -1788.8085308501
Atomization enthalpy at 298.15 K (kcal/mol): -1798.884442863
Atomization free energy at 298.15 K (kcal/mol): -1658.8878124721