Molecule SMILES: CCC(CO)OCC#N
Rotational constants A, B, C (GHz): 2.04912, 0.98887, 0.75404
Dipole moment mu (Debye): 4.0504
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1548.8157
Zero-point vibrational energy (Hartree): 0.168554
Internal energy at 0 K (Hartree): -440.283019
Internal energy at 298.15 K (Hartree): -440.272439
Enthalpy at 298.15 K (Hartree): -440.271495
Free energy at 298.15 K (Hartree): -440.320036
Heat capacity at 298.15 K (cal/mol K): 36.768
Atomization energy at 0 K (kcal/mol): -1873.9709147851
Atomization energy at 298.15 K (kcal/mol): -1885.1066894991
Atomization enthalpy at 298.15 K (kcal/mol): -1896.3685935221
Atomization free energy at 298.15 K (kcal/mol): -1740.6949057841