Molecule SMILES: CC1C2CC3OC2C13
Rotational constants A, B, C (GHz): 4.3761, 1.98239, 1.86647
Dipole moment mu (Debye): 1.7706
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 793.2537
Zero-point vibrational energy (Hartree): 0.156165
Internal energy at 0 K (Hartree): -347.762598
Internal energy at 298.15 K (Hartree): -347.756404
Enthalpy at 298.15 K (Hartree): -347.75546
Free energy at 298.15 K (Hartree): -347.792573
Heat capacity at 298.15 K (cal/mol K): 25.751
Atomization energy at 0 K (kcal/mol): -1736.8727484651
Atomization energy at 298.15 K (kcal/mol): -1748.984299674
Atomization enthalpy at 298.15 K (kcal/mol): -1759.060839196
Atomization free energy at 298.15 K (kcal/mol): -1615.5545509681