Molecule SMILES: CC1CC2(CC2O)C1
Rotational constants A, B, C (GHz): 3.86937, 1.3509, 1.2084
Dipole moment mu (Debye): 1.5286
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1088.6516
Zero-point vibrational energy (Hartree): 0.175712
Internal energy at 0 K (Hartree): -348.975473
Internal energy at 298.15 K (Hartree): -348.96664
Enthalpy at 298.15 K (Hartree): -348.965695
Free energy at 298.15 K (Hartree): -349.010588
Heat capacity at 298.15 K (cal/mol K): 32.656
Atomization energy at 0 K (kcal/mol): -1870.1111069261
Atomization energy at 298.15 K (kcal/mol): -1882.3437673721
Atomization enthalpy at 298.15 K (kcal/mol): -1893.605671395
Atomization free energy at 298.15 K (kcal/mol): -1738.647343917