Molecule SMILES: CCC1OC2CC1C2
Rotational constants A, B, C (GHz): 4.58821, 1.50501, 1.43045
Dipole moment mu (Debye): 1.5022
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0947
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 980.308
Zero-point vibrational energy (Hartree): 0.178852
Internal energy at 0 K (Hartree): -348.989908
Internal energy at 298.15 K (Hartree): -348.982635
Enthalpy at 298.15 K (Hartree): -348.981691
Free energy at 298.15 K (Hartree): -349.021345
Heat capacity at 298.15 K (cal/mol K): 28.895
Atomization energy at 0 K (kcal/mol): -1879.1691993411
Atomization energy at 298.15 K (kcal/mol): -1892.3807738271
Atomization enthalpy at 298.15 K (kcal/mol): -1903.643305359
Atomization free energy at 298.15 K (kcal/mol): -1745.39745823