Molecule SMILES: CC1CC(C2CC2)C1=O
Rotational constants A, B, C (GHz): 3.45035, 0.99597, 0.8373
Dipole moment mu (Debye): 2.5405
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1442.7325
Zero-point vibrational energy (Hartree): 0.181459
Internal energy at 0 K (Hartree): -387.091543
Internal energy at 298.15 K (Hartree): -387.082176
Enthalpy at 298.15 K (Hartree): -387.081232
Free energy at 298.15 K (Hartree): -387.126484
Heat capacity at 298.15 K (cal/mol K): 34.599
Atomization energy at 0 K (kcal/mol): -2039.0980256081
Atomization energy at 298.15 K (kcal/mol): -2051.8847765011
Atomization enthalpy at 298.15 K (kcal/mol): -2063.739676529
Atomization free energy at 298.15 K (kcal/mol): -1898.3979576281