Molecule SMILES: CCC1C2COC1C2O
Rotational constants A, B, C (GHz): 2.44565, 1.37462, 1.10916
Dipole moment mu (Debye): 0.7572
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1203.1694
Zero-point vibrational energy (Hartree): 0.183371
Internal energy at 0 K (Hartree): -424.199051
Internal energy at 298.15 K (Hartree): -424.190506
Enthalpy at 298.15 K (Hartree): -424.189561
Free energy at 298.15 K (Hartree): -424.232152
Heat capacity at 298.15 K (cal/mol K): 33.396
Atomization energy at 0 K (kcal/mol): -1969.8844104171
Atomization energy at 298.15 K (kcal/mol): -1983.1863461991
Atomization enthalpy at 298.15 K (kcal/mol): -1995.0406187181
Atomization free energy at 298.15 K (kcal/mol): -1827.773702205