Molecule SMILES: C1CC=C(C1)CC=O
Rotational constants A, B, C (GHz): 4.77739, 1.16954, 1.03722
Dipole moment mu (Debye): 2.5843
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1152.8587
Zero-point vibrational energy (Hartree): 0.153715
Internal energy at 0 K (Hartree): -347.833039
Internal energy at 298.15 K (Hartree): -347.824911
Enthalpy at 298.15 K (Hartree): -347.823967
Free energy at 298.15 K (Hartree): -347.867153
Heat capacity at 298.15 K (cal/mol K): 28.847
Atomization energy at 0 K (kcal/mol): -1781.075109934
Atomization energy at 298.15 K (kcal/mol): -1791.9730587371
Atomization enthalpy at 298.15 K (kcal/mol): -1802.049598259
Atomization free energy at 298.15 K (kcal/mol): -1662.354172188