Molecule SMILES: CC1CC2(O)CC2O1
Rotational constants A, B, C (GHz): 4.09481, 1.6398, 1.3984
Dipole moment mu (Debye): 1.9837
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 938.6745
Zero-point vibrational energy (Hartree): 0.153286
Internal energy at 0 K (Hartree): -384.927392
Internal energy at 298.15 K (Hartree): -384.919697
Enthalpy at 298.15 K (Hartree): -384.918753
Free energy at 298.15 K (Hartree): -384.959055
Heat capacity at 298.15 K (cal/mol K): 30.05
Atomization energy at 0 K (kcal/mol): -1703.6066138481
Atomization energy at 298.15 K (kcal/mol): -1714.775646539
Atomization enthalpy at 298.15 K (kcal/mol): -1724.852186061
Atomization free energy at 298.15 K (kcal/mol): -1583.091627871