Molecule SMILES: CC(O)C(O)CC#N
Rotational constants A, B, C (GHz): 4.0184, 1.14009, 0.94732
Dipole moment mu (Debye): 4.5157
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1197.9405
Zero-point vibrational energy (Hartree): 0.139732
Internal energy at 0 K (Hartree): -401.011905
Internal energy at 298.15 K (Hartree): -401.002488
Enthalpy at 298.15 K (Hartree): -401.001544
Free energy at 298.15 K (Hartree): -401.046174
Heat capacity at 298.15 K (cal/mol K): 33.403
Atomization energy at 0 K (kcal/mol): -1608.0351106211
Atomization energy at 298.15 K (kcal/mol): -1617.234392561
Atomization enthalpy at 298.15 K (kcal/mol): -1626.717936078
Atomization free energy at 298.15 K (kcal/mol): -1495.532787065