Molecule SMILES: CC1OC2CCC3C1C23
Rotational constants A, B, C (GHz): 2.64117, 1.69218, 1.5914
Dipole moment mu (Debye): 1.4857
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 993.2916
Zero-point vibrational energy (Hartree): 0.185519
Internal energy at 0 K (Hartree): -387.100518
Internal energy at 298.15 K (Hartree): -387.093078
Enthalpy at 298.15 K (Hartree): -387.092134
Free energy at 298.15 K (Hartree): -387.132211
Heat capacity at 298.15 K (cal/mol K): 30.475
Atomization energy at 0 K (kcal/mol): -2044.7299188831
Atomization energy at 298.15 K (kcal/mol): -2058.725879619
Atomization enthalpy at 298.15 K (kcal/mol): -2070.580779647
Atomization free energy at 298.15 K (kcal/mol): -1901.991701671