Molecule SMILES: CCOC1CCC=C1C
Rotational constants A, B, C (GHz): 2.87359, 1.03171, 0.80777
Dipole moment mu (Debye): 0.9981
Isotropic polarizability alpha (Bohr^3): 89.77
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1512.2522
Zero-point vibrational energy (Hartree): 0.204913
Internal energy at 0 K (Hartree): -388.30832
Internal energy at 298.15 K (Hartree): -388.298251
Enthalpy at 298.15 K (Hartree): -388.297307
Free energy at 298.15 K (Hartree): -388.344026
Heat capacity at 298.15 K (cal/mol K): 36.787
Atomization energy at 0 K (kcal/mol): -2174.784924187
Atomization energy at 298.15 K (kcal/mol): -2188.90826925
Atomization enthalpy at 298.15 K (kcal/mol): -2201.949161288
Atomization free energy at 298.15 K (kcal/mol): -2021.19393882