Molecule SMILES: CC(O)C(CO)C#N
Rotational constants A, B, C (GHz): 2.72307, 1.49199, 1.20673
Dipole moment mu (Debye): 2.4026
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1055.3434
Zero-point vibrational energy (Hartree): 0.140393
Internal energy at 0 K (Hartree): -401.010417
Internal energy at 298.15 K (Hartree): -401.001081
Enthalpy at 298.15 K (Hartree): -401.000137
Free energy at 298.15 K (Hartree): -401.044467
Heat capacity at 298.15 K (cal/mol K): 33.01
Atomization energy at 0 K (kcal/mol): -1607.1013772291
Atomization energy at 298.15 K (kcal/mol): -1616.351487398
Atomization enthalpy at 298.15 K (kcal/mol): -1625.835030915
Atomization free energy at 298.15 K (kcal/mol): -1494.461629202