Molecule SMILES: OC1C2CC(=O)C1C=C2
Rotational constants A, B, C (GHz): 2.22983, 2.0042, 1.56131
Dipole moment mu (Debye): 2.9891
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 921.2137
Zero-point vibrational energy (Hartree): 0.137588
Internal energy at 0 K (Hartree): -421.849511
Internal energy at 298.15 K (Hartree): -421.842376
Enthalpy at 298.15 K (Hartree): -421.841432
Free energy at 298.15 K (Hartree): -421.880761
Heat capacity at 298.15 K (cal/mol K): 28.992
Atomization energy at 0 K (kcal/mol): -1751.2301543851
Atomization energy at 298.15 K (kcal/mol): -1761.8626668811
Atomization enthalpy at 298.15 K (kcal/mol): -1771.345582889
Atomization free energy at 298.15 K (kcal/mol): -1634.6998505581