Molecule SMILES: CC12C3OC1CC23C=O
Rotational constants A, B, C (GHz): 2.65572, 1.50038, 1.23227
Dipole moment mu (Debye): 3.3115
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1055.7638
Zero-point vibrational energy (Hartree): 0.13463
Internal energy at 0 K (Hartree): -421.773305
Internal energy at 298.15 K (Hartree): -421.765336
Enthalpy at 298.15 K (Hartree): -421.764392
Free energy at 298.15 K (Hartree): -421.805878
Heat capacity at 298.15 K (cal/mol K): 30.034
Atomization energy at 0 K (kcal/mol): -1703.4102035311
Atomization energy at 298.15 K (kcal/mol): -1713.519373521
Atomization enthalpy at 298.15 K (kcal/mol): -1723.002289529
Atomization free energy at 298.15 K (kcal/mol): -1587.710094111