Molecule SMILES: CC(O)C(O)CCC#N
Rotational constants A, B, C (GHz): 3.55391, 0.70984, 0.61877
Dipole moment mu (Debye): 4.6796
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1766.5252
Zero-point vibrational energy (Hartree): 0.168304
Internal energy at 0 K (Hartree): -440.302026
Internal energy at 298.15 K (Hartree): -440.2913
Enthalpy at 298.15 K (Hartree): -440.290356
Free energy at 298.15 K (Hartree): -440.338409
Heat capacity at 298.15 K (cal/mol K): 38.194
Atomization energy at 0 K (kcal/mol): -1885.8979783481
Atomization energy at 298.15 K (kcal/mol): -1896.942136748
Atomization enthalpy at 298.15 K (kcal/mol): -1908.204040771
Atomization free energy at 298.15 K (kcal/mol): -1752.224128641