Molecule SMILES: C1CC2(CCCC=C2)O1
Rotational constants A, B, C (GHz): 3.4111, 1.28377, 1.1329
Dipole moment mu (Debye): 1.5147
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1171.0665
Zero-point vibrational energy (Hartree): 0.184652
Internal energy at 0 K (Hartree): -387.094956
Internal energy at 298.15 K (Hartree): -387.086947
Enthalpy at 298.15 K (Hartree): -387.086003
Free energy at 298.15 K (Hartree): -387.127727
Heat capacity at 298.15 K (cal/mol K): 31.569
Atomization energy at 0 K (kcal/mol): -2041.2397138251
Atomization energy at 298.15 K (kcal/mol): -2054.8786219401
Atomization enthalpy at 298.15 K (kcal/mol): -2066.733521968
Atomization free energy at 298.15 K (kcal/mol): -1899.1779513151