Molecule SMILES: C1CC1(C=O)C=O
Rotational constants A, B, C (GHz): 3.89416, 2.45626, 1.70286
Dipole moment mu (Debye): 3.037
Isotropic polarizability alpha (Bohr^3): 55.72
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 715.0251
Zero-point vibrational energy (Hartree): 0.099896
Internal energy at 0 K (Hartree): -344.464356
Internal energy at 298.15 K (Hartree): -344.457395
Enthalpy at 298.15 K (Hartree): -344.456451
Free energy at 298.15 K (Hartree): -344.495473
Heat capacity at 298.15 K (cal/mol K): 24.265
Atomization energy at 0 K (kcal/mol): -1317.5806473001
Atomization energy at 298.15 K (kcal/mol): -1324.766880368
Atomization enthalpy at 298.15 K (kcal/mol): -1331.879067374
Atomization free energy at 298.15 K (kcal/mol): -1232.592083358