Molecule SMILES: CC1C2C3OC2C3C1=O
Rotational constants A, B, C (GHz): 3.12183, 1.59458, 1.24547
Dipole moment mu (Debye): 1.9206
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1006.2769
Zero-point vibrational energy (Hartree): 0.136169
Internal energy at 0 K (Hartree): -421.78481
Internal energy at 298.15 K (Hartree): -421.777596
Enthalpy at 298.15 K (Hartree): -421.776652
Free energy at 298.15 K (Hartree): -421.816477
Heat capacity at 298.15 K (cal/mol K): 28.374
Atomization energy at 0 K (kcal/mol): -1710.6296945761
Atomization energy at 298.15 K (kcal/mol): -1721.2126338611
Atomization enthalpy at 298.15 K (kcal/mol): -1730.6955498691
Atomization free energy at 298.15 K (kcal/mol): -1594.3610620021