Molecule SMILES: CC1C2C3C(O)C1C23O
Rotational constants A, B, C (GHz): 2.58987, 1.58189, 1.21098
Dipole moment mu (Debye): 0.6249
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1073.0975
Zero-point vibrational energy (Hartree): 0.158657
Internal energy at 0 K (Hartree): -422.964609
Internal energy at 298.15 K (Hartree): -422.956132
Enthalpy at 298.15 K (Hartree): -422.955188
Free energy at 298.15 K (Hartree): -422.997136
Heat capacity at 298.15 K (cal/mol K): 33.352
Atomization energy at 0 K (kcal/mol): -1823.1125653531
Atomization energy at 298.15 K (kcal/mol): -1834.6800662591
Atomization enthalpy at 298.15 K (kcal/mol): -1845.3489742771
Atomization free energy at 298.15 K (kcal/mol): -1694.0126287471