Molecule SMILES: OCC1(OC1C#N)C=O
Rotational constants A, B, C (GHz): 2.8818, 1.14642, 0.96796
Dipole moment mu (Debye): 3.0213
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1185.5926
Zero-point vibrational energy (Hartree): 0.0982
Internal energy at 0 K (Hartree): -473.803958
Internal energy at 298.15 K (Hartree): -473.795154
Enthalpy at 298.15 K (Hartree): -473.79421
Free energy at 298.15 K (Hartree): -473.837942
Heat capacity at 298.15 K (cal/mol K): 30.77
Atomization energy at 0 K (kcal/mol): -1437.7078327151
Atomization energy at 298.15 K (kcal/mol): -1444.62611944
Atomization enthalpy at 298.15 K (kcal/mol): -1452.330047433
Atomization free energy at 298.15 K (kcal/mol): -1342.385450561