Molecule SMILES: CCC12OCC1CC=C2
Rotational constants A, B, C (GHz): 2.71727, 1.47913, 1.20102
Dipole moment mu (Debye): 1.7516
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1139.6063
Zero-point vibrational energy (Hartree): 0.183371
Internal energy at 0 K (Hartree): -387.092812
Internal energy at 298.15 K (Hartree): -387.084377
Enthalpy at 298.15 K (Hartree): -387.083433
Free energy at 298.15 K (Hartree): -387.125842
Heat capacity at 298.15 K (cal/mol K): 32.668
Atomization energy at 0 K (kcal/mol): -2039.894334529
Atomization energy at 298.15 K (kcal/mol): -2053.26592381
Atomization enthalpy at 298.15 K (kcal/mol): -2065.120823838
Atomization free energy at 298.15 K (kcal/mol): -1897.99509685