Molecule SMILES: CC1CC2C3OC2C13C
Rotational constants A, B, C (GHz): 2.61305, 1.81119, 1.30479
Dipole moment mu (Debye): 2.0583
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1043.8474
Zero-point vibrational energy (Hartree): 0.182968
Internal energy at 0 K (Hartree): -387.045301
Internal energy at 298.15 K (Hartree): -387.037342
Enthalpy at 298.15 K (Hartree): -387.036398
Free energy at 298.15 K (Hartree): -387.077246
Heat capacity at 298.15 K (cal/mol K): 32.408
Atomization energy at 0 K (kcal/mol): -2010.08075443
Atomization energy at 298.15 K (kcal/mol): -2023.7510379951
Atomization enthalpy at 298.15 K (kcal/mol): -2035.605938023
Atomization free energy at 298.15 K (kcal/mol): -1867.5006694861