Molecule SMILES: C1CC2COCC1CO2
Rotational constants A, B, C (GHz): 2.14945, 1.93911, 1.70193
Dipole moment mu (Debye): 1.9091
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 964.5691
Zero-point vibrational energy (Hartree): 0.186784
Internal energy at 0 K (Hartree): -424.229701
Internal energy at 298.15 K (Hartree): -424.222257
Enthalpy at 298.15 K (Hartree): -424.221313
Free energy at 298.15 K (Hartree): -424.261663
Heat capacity at 298.15 K (cal/mol K): 29.927
Atomization energy at 0 K (kcal/mol): -1989.117561267
Atomization energy at 298.15 K (kcal/mol): -2003.1103844581
Atomization enthalpy at 298.15 K (kcal/mol): -2014.9652844861
Atomization free energy at 298.15 K (kcal/mol): -1846.292120304