Molecule SMILES: CCC1(CC1C)C=O
Rotational constants A, B, C (GHz): 2.68635, 1.60427, 1.26665
Dipole moment mu (Debye): 3.0526
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1071.1985
Zero-point vibrational energy (Hartree): 0.175087
Internal energy at 0 K (Hartree): -349.017036
Internal energy at 298.15 K (Hartree): -349.00782
Enthalpy at 298.15 K (Hartree): -349.006876
Free energy at 298.15 K (Hartree): -349.050642
Heat capacity at 298.15 K (cal/mol K): 33.673
Atomization energy at 0 K (kcal/mol): -1896.1922634931
Atomization energy at 298.15 K (kcal/mol): -1908.184587992
Atomization enthalpy at 298.15 K (kcal/mol): -1919.447119524
Atomization free energy at 298.15 K (kcal/mol): -1763.781589403