Molecule SMILES: CC1=CCC2OCC=C12
Rotational constants A, B, C (GHz): 3.01683, 1.52266, 1.05987
Dipole moment mu (Debye): 1.7411
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1143.6384
Zero-point vibrational energy (Hartree): 0.160655
Internal energy at 0 K (Hartree): -385.907742
Internal energy at 298.15 K (Hartree): -385.899936
Enthalpy at 298.15 K (Hartree): -385.898991
Free energy at 298.15 K (Hartree): -385.939922
Heat capacity at 298.15 K (cal/mol K): 30.378
Atomization energy at 0 K (kcal/mol): -1924.103863813
Atomization energy at 298.15 K (kcal/mol): -1936.0930507671
Atomization enthalpy at 298.15 K (kcal/mol): -1946.761331276
Atomization free energy at 298.15 K (kcal/mol): -1795.0422052561