Molecule SMILES: O=C1COC(CC#N)O1
Rotational constants A, B, C (GHz): 5.55025, 0.9047, 0.80474
Dipole moment mu (Debye): 1.2209
Isotropic polarizability alpha (Bohr^3): 62.73
HOMO energy (Hartree): -0.2928
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1314.4053
Zero-point vibrational energy (Hartree): 0.100809
Internal energy at 0 K (Hartree): -473.871795
Internal energy at 298.15 K (Hartree): -473.863849
Enthalpy at 298.15 K (Hartree): -473.862905
Free energy at 298.15 K (Hartree): -473.905409
Heat capacity at 298.15 K (cal/mol K): 27.771
Atomization energy at 0 K (kcal/mol): -1480.2761607481
Atomization energy at 298.15 K (kcal/mol): -1487.7328501951
Atomization enthalpy at 298.15 K (kcal/mol): -1495.436778188
Atomization free energy at 298.15 K (kcal/mol): -1384.721600264