Molecule SMILES: CCC1CC2COC1O2
Rotational constants A, B, C (GHz): 3.07669, 1.34121, 1.23521
Dipole moment mu (Debye): 1.7022
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1131.0204
Zero-point vibrational energy (Hartree): 0.184952
Internal energy at 0 K (Hartree): -424.241822
Internal energy at 298.15 K (Hartree): -424.233854
Enthalpy at 298.15 K (Hartree): -424.23291
Free energy at 298.15 K (Hartree): -424.274581
Heat capacity at 298.15 K (cal/mol K): 31.216
Atomization energy at 0 K (kcal/mol): -1996.7235978561
Atomization energy at 298.15 K (kcal/mol): -2010.3876063311
Atomization enthalpy at 298.15 K (kcal/mol): -2022.242506359
Atomization free energy at 298.15 K (kcal/mol): -1854.3982815661