Molecule SMILES: CC1CC1C1(O)CC1
Rotational constants A, B, C (GHz): 3.55426, 1.4844, 1.36252
Dipole moment mu (Debye): 1.3621
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1024.9924
Zero-point vibrational energy (Hartree): 0.176057
Internal energy at 0 K (Hartree): -348.974635
Internal energy at 298.15 K (Hartree): -348.966048
Enthalpy at 298.15 K (Hartree): -348.965104
Free energy at 298.15 K (Hartree): -349.007647
Heat capacity at 298.15 K (cal/mol K): 33.088
Atomization energy at 0 K (kcal/mol): -1869.585254384
Atomization energy at 298.15 K (kcal/mol): -1881.9722820441
Atomization enthalpy at 298.15 K (kcal/mol): -1893.234813576
Atomization free energy at 298.15 K (kcal/mol): -1736.8018399481