Molecule SMILES: CC1COC2CCC2O1
Rotational constants A, B, C (GHz): 2.91264, 1.45848, 1.13701
Dipole moment mu (Debye): 0.3047
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1147.493
Zero-point vibrational energy (Hartree): 0.183926
Internal energy at 0 K (Hartree): -424.21883
Internal energy at 298.15 K (Hartree): -424.210754
Enthalpy at 298.15 K (Hartree): -424.209809
Free energy at 298.15 K (Hartree): -424.251152
Heat capacity at 298.15 K (cal/mol K): 32.143
Atomization energy at 0 K (kcal/mol): -1982.2959109281
Atomization energy at 298.15 K (kcal/mol): -1995.892148431
Atomization enthalpy at 298.15 K (kcal/mol): -2007.74642095
Atomization free energy at 298.15 K (kcal/mol): -1839.696373205