Molecule SMILES: CC1CC=C(C=O)C1=O
Rotational constants A, B, C (GHz): 3.17136, 1.18849, 0.90756
Dipole moment mu (Debye): 3.9954
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0807
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 1260.3735
Zero-point vibrational energy (Hartree): 0.135058
Internal energy at 0 K (Hartree): -421.880759
Internal energy at 298.15 K (Hartree): -421.872106
Enthalpy at 298.15 K (Hartree): -421.871162
Free energy at 298.15 K (Hartree): -421.914654
Heat capacity at 298.15 K (cal/mol K): 31.118
Atomization energy at 0 K (kcal/mol): -1770.8385556171
Atomization energy at 298.15 K (kcal/mol): -1780.5185094511
Atomization enthalpy at 298.15 K (kcal/mol): -1790.0014254591
Atomization free energy at 298.15 K (kcal/mol): -1655.9680130951