Molecule SMILES: CC1(O)C2OC2C1CO
Rotational constants A, B, C (GHz): 2.37257, 1.33906, 1.1371
Dipole moment mu (Debye): 0.8954
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1160.0333
Zero-point vibrational energy (Hartree): 0.156495
Internal energy at 0 K (Hartree): -460.111563
Internal energy at 298.15 K (Hartree): -460.102152
Enthalpy at 298.15 K (Hartree): -460.101208
Free energy at 298.15 K (Hartree): -460.145504
Heat capacity at 298.15 K (cal/mol K): 35.295
Atomization energy at 0 K (kcal/mol): -1778.6516701761
Atomization energy at 298.15 K (kcal/mol): -1789.632450167
Atomization enthalpy at 298.15 K (kcal/mol): -1800.301358185
Atomization free energy at 298.15 K (kcal/mol): -1650.183007624