Molecule SMILES: OC1CC=CC(O)C1=O
Rotational constants A, B, C (GHz): 2.37611, 1.66222, 1.05397
Dipole moment mu (Debye): 1.7509
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1103.9807
Zero-point vibrational energy (Hartree): 0.135712
Internal energy at 0 K (Hartree): -458.98875
Internal energy at 298.15 K (Hartree): -458.980454
Enthalpy at 298.15 K (Hartree): -458.97951
Free energy at 298.15 K (Hartree): -459.02159
Heat capacity at 298.15 K (cal/mol K): 31.662
Atomization energy at 0 K (kcal/mol): -1701.9280272731
Atomization energy at 298.15 K (kcal/mol): -1711.831374311
Atomization enthalpy at 298.15 K (kcal/mol): -1721.314290319
Atomization free energy at 298.15 K (kcal/mol): -1586.139439084