Molecule SMILES: CC1CC2(O)CC1C2O
Rotational constants A, B, C (GHz): 2.55487, 1.47672, 1.23272
Dipole moment mu (Debye): 2.1948
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1116.8361
Zero-point vibrational energy (Hartree): 0.183091
Internal energy at 0 K (Hartree): -424.21671
Internal energy at 298.15 K (Hartree): -424.208131
Enthalpy at 298.15 K (Hartree): -424.207186
Free energy at 298.15 K (Hartree): -424.249087
Heat capacity at 298.15 K (cal/mol K): 34.714
Atomization energy at 0 K (kcal/mol): -1980.965591848
Atomization energy at 298.15 K (kcal/mol): -1994.246192324
Atomization enthalpy at 298.15 K (kcal/mol): -2006.100464843
Atomization free energy at 298.15 K (kcal/mol): -1838.40056712