Molecule SMILES: CC1(CC2OC2C1)C=O
Rotational constants A, B, C (GHz): 3.55691, 1.17635, 1.16224
Dipole moment mu (Debye): 2.7469
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1127.2766
Zero-point vibrational energy (Hartree): 0.158591
Internal energy at 0 K (Hartree): -423.034862
Internal energy at 298.15 K (Hartree): -423.026554
Enthalpy at 298.15 K (Hartree): -423.02561
Free energy at 298.15 K (Hartree): -423.067727
Heat capacity at 298.15 K (cal/mol K): 31.884
Atomization energy at 0 K (kcal/mol): -1867.19695513
Atomization energy at 298.15 K (kcal/mol): -1878.870505057
Atomization enthalpy at 298.15 K (kcal/mol): -1889.539413075
Atomization free energy at 298.15 K (kcal/mol): -1738.309116566