Molecule SMILES: O=C1CC2CC(C2)CO1
Rotational constants A, B, C (GHz): 2.82201, 1.58905, 1.24222
Dipole moment mu (Debye): 4.2732
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1044.6413
Zero-point vibrational energy (Hartree): 0.161384
Internal energy at 0 K (Hartree): -423.05048
Internal energy at 298.15 K (Hartree): -423.042835
Enthalpy at 298.15 K (Hartree): -423.041891
Free energy at 298.15 K (Hartree): -423.083353
Heat capacity at 298.15 K (cal/mol K): 29.567
Atomization energy at 0 K (kcal/mol): -1876.9973906921
Atomization energy at 298.15 K (kcal/mol): -1889.0869790861
Atomization enthalpy at 298.15 K (kcal/mol): -1899.755887104
Atomization free energy at 298.15 K (kcal/mol): -1748.1145722001