Molecule SMILES: OCC1(CN1)C(=O)C=O
Rotational constants A, B, C (GHz): 1.92511, 1.84242, 1.0897
Dipole moment mu (Debye): 1.5207
Isotropic polarizability alpha (Bohr^3): 66.01
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.1108
HOMO-LUMO gap (Hartree): 0.1457
Electronic spatial extent r2 (Bohr^2): 1093.1419
Zero-point vibrational energy (Hartree): 0.122614
Internal energy at 0 K (Hartree): -474.998362
Internal energy at 298.15 K (Hartree): -474.989427
Enthalpy at 298.15 K (Hartree): -474.988483
Free energy at 298.15 K (Hartree): -475.032941
Heat capacity at 298.15 K (cal/mol K): 31.762
Atomization energy at 0 K (kcal/mol): -1559.355472437
Atomization energy at 298.15 K (kcal/mol): -1567.968660971
Atomization enthalpy at 298.15 K (kcal/mol): -1576.858580974
Atomization free energy at 298.15 K (kcal/mol): -1451.035496366