Molecule SMILES: CC1CC2C3OC3C2C1
Rotational constants A, B, C (GHz): 3.47817, 1.28248, 1.20331
Dipole moment mu (Debye): 1.7426
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 1136.7171
Zero-point vibrational energy (Hartree): 0.184256
Internal energy at 0 K (Hartree): -387.068089
Internal energy at 298.15 K (Hartree): -387.060414
Enthalpy at 298.15 K (Hartree): -387.05947
Free energy at 298.15 K (Hartree): -387.100068
Heat capacity at 298.15 K (cal/mol K): 31.232
Atomization energy at 0 K (kcal/mol): -2024.380429522
Atomization energy at 298.15 K (kcal/mol): -2038.2289256431
Atomization enthalpy at 298.15 K (kcal/mol): -2050.083825671
Atomization free energy at 298.15 K (kcal/mol): -1881.8216798841