Molecule SMILES: O=C(CC#N)C1CO1
Rotational constants A, B, C (GHz): 2.952, 1.74939, 1.27033
Dipole moment mu (Debye): 4.7746
Isotropic polarizability alpha (Bohr^3): 59.04
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 926.7953
Zero-point vibrational energy (Hartree): 0.09387
Internal energy at 0 K (Hartree): -398.595443
Internal energy at 298.15 K (Hartree): -398.587689
Enthalpy at 298.15 K (Hartree): -398.586744
Free energy at 298.15 K (Hartree): -398.6287
Heat capacity at 298.15 K (cal/mol K): 26.438
Atomization energy at 0 K (kcal/mol): -1347.386697291
Atomization energy at 298.15 K (kcal/mol): -1354.0753157221
Atomization enthalpy at 298.15 K (kcal/mol): -1361.18624771
Atomization free energy at 298.15 K (kcal/mol): -1260.991258171