Molecule SMILES: CC1CC2CC3OCC123
Rotational constants A, B, C (GHz): 2.59246, 1.62616, 1.286
Dipole moment mu (Debye): 1.9131
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1079.5508
Zero-point vibrational energy (Hartree): 0.183416
Internal energy at 0 K (Hartree): -387.042089
Internal energy at 298.15 K (Hartree): -387.034148
Enthalpy at 298.15 K (Hartree): -387.033204
Free energy at 298.15 K (Hartree): -387.074374
Heat capacity at 298.15 K (cal/mol K): 31.684
Atomization energy at 0 K (kcal/mol): -2008.065195522
Atomization energy at 298.15 K (kcal/mol): -2021.7467742491
Atomization enthalpy at 298.15 K (kcal/mol): -2033.601674277
Atomization free energy at 298.15 K (kcal/mol): -1865.6984636381