Molecule SMILES: OCC(=O)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.88015, 1.20491, 0.93178
Dipole moment mu (Debye): 3.669
Isotropic polarizability alpha (Bohr^3): 63.65
HOMO energy (Hartree): -0.2882
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1197.0698
Zero-point vibrational energy (Hartree): 0.097991
Internal energy at 0 K (Hartree): -473.808149
Internal energy at 298.15 K (Hartree): -473.799315
Enthalpy at 298.15 K (Hartree): -473.798371
Free energy at 298.15 K (Hartree): -473.842314
Heat capacity at 298.15 K (cal/mol K): 30.901
Atomization energy at 0 K (kcal/mol): -1440.3377229341
Atomization energy at 298.15 K (kcal/mol): -1447.237184389
Atomization enthalpy at 298.15 K (kcal/mol): -1454.941112382
Atomization free energy at 298.15 K (kcal/mol): -1345.128919909