Molecule SMILES: CC1C(O)C1OC1CC1
Rotational constants A, B, C (GHz): 3.11545, 1.06656, 0.97284
Dipole moment mu (Debye): 1.8682
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1330.1028
Zero-point vibrational energy (Hartree): 0.180671
Internal energy at 0 K (Hartree): -424.176523
Internal energy at 298.15 K (Hartree): -424.166885
Enthalpy at 298.15 K (Hartree): -424.16594
Free energy at 298.15 K (Hartree): -424.211432
Heat capacity at 298.15 K (cal/mol K): 35.857
Atomization energy at 0 K (kcal/mol): -1955.747887665
Atomization energy at 298.15 K (kcal/mol): -1968.36395611
Atomization enthalpy at 298.15 K (kcal/mol): -1980.218228629
Atomization free energy at 298.15 K (kcal/mol): -1814.771715725