Molecule SMILES: CC1OC2C1C2(C)C=O
Rotational constants A, B, C (GHz): 4.09774, 1.02355, 0.96518
Dipole moment mu (Debye): 3.1864
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1280.0953
Zero-point vibrational energy (Hartree): 0.156952
Internal energy at 0 K (Hartree): -423.001679
Internal energy at 298.15 K (Hartree): -422.992696
Enthalpy at 298.15 K (Hartree): -422.991752
Free energy at 298.15 K (Hartree): -423.035145
Heat capacity at 298.15 K (cal/mol K): 33.524
Atomization energy at 0 K (kcal/mol): -1846.3743239831
Atomization energy at 298.15 K (kcal/mol): -1857.6243053351
Atomization enthalpy at 298.15 K (kcal/mol): -1868.293213353
Atomization free energy at 298.15 K (kcal/mol): -1717.863618328