Molecule SMILES: CC1C(O)C1C1CC1
Rotational constants A, B, C (GHz): 3.23748, 1.45988, 1.22561
Dipole moment mu (Debye): 1.3851
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1080.4274
Zero-point vibrational energy (Hartree): 0.176273
Internal energy at 0 K (Hartree): -348.971401
Internal energy at 298.15 K (Hartree): -348.962595
Enthalpy at 298.15 K (Hartree): -348.961651
Free energy at 298.15 K (Hartree): -349.004966
Heat capacity at 298.15 K (cal/mol K): 32.811
Atomization energy at 0 K (kcal/mol): -1867.5558902781
Atomization energy at 298.15 K (kcal/mol): -1879.8054934671
Atomization enthalpy at 298.15 K (kcal/mol): -1891.068024999
Atomization free energy at 298.15 K (kcal/mol): -1735.1194883191