Molecule SMILES: C1CCC2OC2COC1
Rotational constants A, B, C (GHz): 2.31495, 1.7107, 1.17737
Dipole moment mu (Debye): 2.7008
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1106.4411
Zero-point vibrational energy (Hartree): 0.184837
Internal energy at 0 K (Hartree): -424.207594
Internal energy at 298.15 K (Hartree): -424.199667
Enthalpy at 298.15 K (Hartree): -424.198723
Free energy at 298.15 K (Hartree): -424.239836
Heat capacity at 298.15 K (cal/mol K): 31.622
Atomization energy at 0 K (kcal/mol): -1975.245219804
Atomization energy at 298.15 K (kcal/mol): -1988.934956148
Atomization enthalpy at 298.15 K (kcal/mol): -2000.789856176
Atomization free energy at 298.15 K (kcal/mol): -1832.5954813611