Molecule SMILES: CC(O)CCOCC#N
Rotational constants A, B, C (GHz): 5.8527, 0.509, 0.48519
Dipole moment mu (Debye): 4.0342
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 2204.9485
Zero-point vibrational energy (Hartree): 0.168013
Internal energy at 0 K (Hartree): -440.284391
Internal energy at 298.15 K (Hartree): -440.273606
Enthalpy at 298.15 K (Hartree): -440.272662
Free energy at 298.15 K (Hartree): -440.321686
Heat capacity at 298.15 K (cal/mol K): 37.111
Atomization energy at 0 K (kcal/mol): -1874.8318571331
Atomization energy at 298.15 K (kcal/mol): -1885.838992502
Atomization enthalpy at 298.15 K (kcal/mol): -1897.1008965251
Atomization free energy at 298.15 K (kcal/mol): -1741.7302956341