Molecule SMILES: CC1CCOC1(C)C
Rotational constants A, B, C (GHz): 2.30238, 2.22534, 1.55839
Dipole moment mu (Debye): 1.502
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 968.8294
Zero-point vibrational energy (Hartree): 0.199692
Internal energy at 0 K (Hartree): -350.22859
Internal energy at 298.15 K (Hartree): -350.219635
Enthalpy at 298.15 K (Hartree): -350.218691
Free energy at 298.15 K (Hartree): -350.261589
Heat capacity at 298.15 K (cal/mol K): 34.359
Atomization energy at 0 K (kcal/mol): -2028.601682565
Atomization energy at 298.15 K (kcal/mol): -2042.534892401
Atomization enthalpy at 298.15 K (kcal/mol): -2054.983415943
Atomization free energy at 298.15 K (kcal/mol): -1882.4391487401