Molecule SMILES: OCCC(CO)C#N
Rotational constants A, B, C (GHz): 3.44296, 1.06357, 0.85231
Dipole moment mu (Debye): 2.4968
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1300.4996
Zero-point vibrational energy (Hartree): 0.140808
Internal energy at 0 K (Hartree): -401.002868
Internal energy at 298.15 K (Hartree): -400.993391
Enthalpy at 298.15 K (Hartree): -400.992446
Free energy at 298.15 K (Hartree): -401.037741
Heat capacity at 298.15 K (cal/mol K): 32.436
Atomization energy at 0 K (kcal/mol): -1602.364311788
Atomization energy at 298.15 K (kcal/mol): -1611.525943188
Atomization enthalpy at 298.15 K (kcal/mol): -1621.008859196
Atomization free energy at 298.15 K (kcal/mol): -1490.2410036681