Molecule SMILES: CC1(O)CC2CC2(O)C1
Rotational constants A, B, C (GHz): 2.86742, 1.26949, 1.16741
Dipole moment mu (Debye): 1.7415
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1164.2399
Zero-point vibrational energy (Hartree): 0.181757
Internal energy at 0 K (Hartree): -424.224404
Internal energy at 298.15 K (Hartree): -424.215482
Enthalpy at 298.15 K (Hartree): -424.214538
Free energy at 298.15 K (Hartree): -424.257124
Heat capacity at 298.15 K (cal/mol K): 36.122
Atomization energy at 0 K (kcal/mol): -1985.7936460941
Atomization energy at 298.15 K (kcal/mol): -1998.8590109831
Atomization enthalpy at 298.15 K (kcal/mol): -2010.713911011
Atomization free energy at 298.15 K (kcal/mol): -1843.4438569531