Molecule SMILES: CC1C2CC3OC1C23O
Rotational constants A, B, C (GHz): 2.67775, 1.60614, 1.54509
Dipole moment mu (Debye): 0.7932
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 984.8175
Zero-point vibrational energy (Hartree): 0.159532
Internal energy at 0 K (Hartree): -422.977192
Internal energy at 298.15 K (Hartree): -422.969465
Enthalpy at 298.15 K (Hartree): -422.96852
Free energy at 298.15 K (Hartree): -423.008867
Heat capacity at 298.15 K (cal/mol K): 31.136
Atomization energy at 0 K (kcal/mol): -1831.0085111001
Atomization energy at 298.15 K (kcal/mol): -1843.0466437561
Atomization enthalpy at 298.15 K (kcal/mol): -1853.7149242651
Atomization free energy at 298.15 K (kcal/mol): -1701.3739368261