Molecule SMILES: CC1CC2C1C1CC21O
Rotational constants A, B, C (GHz): 3.85885, 1.17123, 1.09292
Dipole moment mu (Debye): 1.1963
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1201.5778
Zero-point vibrational energy (Hartree): 0.182336
Internal energy at 0 K (Hartree): -387.036296
Internal energy at 298.15 K (Hartree): -387.027934
Enthalpy at 298.15 K (Hartree): -387.02699
Free energy at 298.15 K (Hartree): -387.068665
Heat capacity at 298.15 K (cal/mol K): 33.789
Atomization energy at 0 K (kcal/mol): -2004.4300358851
Atomization energy at 298.15 K (kcal/mol): -2017.8474333231
Atomization enthalpy at 298.15 K (kcal/mol): -2029.702333351
Atomization free energy at 298.15 K (kcal/mol): -1862.1160147571