Molecule SMILES: CC1(O)CCC2OC2C1
Rotational constants A, B, C (GHz): 2.80649, 1.40686, 1.24833
Dipole moment mu (Debye): 1.8892
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1110.5174
Zero-point vibrational energy (Hartree): 0.182885
Internal energy at 0 K (Hartree): -424.23256
Internal energy at 298.15 K (Hartree): -424.224035
Enthalpy at 298.15 K (Hartree): -424.223091
Free energy at 298.15 K (Hartree): -424.26507
Heat capacity at 298.15 K (cal/mol K): 34.239
Atomization energy at 0 K (kcal/mol): -1990.911609498
Atomization energy at 298.15 K (kcal/mol): -2004.2260954601
Atomization enthalpy at 298.15 K (kcal/mol): -2016.080995488
Atomization free energy at 298.15 K (kcal/mol): -1848.430043467