Molecule SMILES: CC1CC2OC3C1C23C
Rotational constants A, B, C (GHz): 2.91466, 1.47401, 1.42934
Dipole moment mu (Debye): 1.835
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1064.6477
Zero-point vibrational energy (Hartree): 0.183335
Internal energy at 0 K (Hartree): -387.068842
Internal energy at 298.15 K (Hartree): -387.060713
Enthalpy at 298.15 K (Hartree): -387.059768
Free energy at 298.15 K (Hartree): -387.100992
Heat capacity at 298.15 K (cal/mol K): 32.511
Atomization energy at 0 K (kcal/mol): -2024.8529437991
Atomization energy at 298.15 K (kcal/mol): -2038.4165508341
Atomization enthalpy at 298.15 K (kcal/mol): -2050.270823353
Atomization free energy at 298.15 K (kcal/mol): -1882.4014982001