Molecule SMILES: CC1COCC1(O)CO
Rotational constants A, B, C (GHz): 2.26948, 1.42377, 1.09513
Dipole moment mu (Debye): 2.5969
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1194.7118
Zero-point vibrational energy (Hartree): 0.182076
Internal energy at 0 K (Hartree): -461.36239
Internal energy at 298.15 K (Hartree): -461.352842
Enthalpy at 298.15 K (Hartree): -461.351898
Free energy at 298.15 K (Hartree): -461.39674
Heat capacity at 298.15 K (cal/mol K): 36.091
Atomization energy at 0 K (kcal/mol): -1935.7052502051
Atomization energy at 298.15 K (kcal/mol): -1948.3771669511
Atomization enthalpy at 298.15 K (kcal/mol): -1960.2320669791
Atomization free energy at 298.15 K (kcal/mol): -1794.1222770621