Molecule SMILES: CC1(C)OCCC11CO1
Rotational constants A, B, C (GHz): 2.08306, 1.80778, 1.3786
Dipole moment mu (Debye): 1.6689
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1065.0722
Zero-point vibrational energy (Hartree): 0.181087
Internal energy at 0 K (Hartree): -424.22084
Internal energy at 298.15 K (Hartree): -424.211775
Enthalpy at 298.15 K (Hartree): -424.210831
Free energy at 298.15 K (Hartree): -424.254456
Heat capacity at 298.15 K (cal/mol K): 34.965
Atomization energy at 0 K (kcal/mol): -1983.5572040181
Atomization energy at 298.15 K (kcal/mol): -1996.53283512
Atomization enthalpy at 298.15 K (kcal/mol): -2008.387735148
Atomization free energy at 298.15 K (kcal/mol): -1841.769662941