Molecule SMILES: CC1=CCC2COC12C
Rotational constants A, B, C (GHz): 2.12625, 1.8412, 1.37035
Dipole moment mu (Debye): 1.516
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1072.4696
Zero-point vibrational energy (Hartree): 0.182553
Internal energy at 0 K (Hartree): -387.101152
Internal energy at 298.15 K (Hartree): -387.092466
Enthalpy at 298.15 K (Hartree): -387.091522
Free energy at 298.15 K (Hartree): -387.133991
Heat capacity at 298.15 K (cal/mol K): 33.683
Atomization energy at 0 K (kcal/mol): -2045.1277595891
Atomization energy at 298.15 K (kcal/mol): -2058.3418441111
Atomization enthalpy at 298.15 K (kcal/mol): -2070.196744139
Atomization free energy at 298.15 K (kcal/mol): -1903.1086676911