Molecule SMILES: O=CC1COCC11CO1
Rotational constants A, B, C (GHz): 2.07814, 1.7479, 1.12532
Dipole moment mu (Debye): 1.5655
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1083.7693
Zero-point vibrational energy (Hartree): 0.13494
Internal energy at 0 K (Hartree): -458.944781
Internal energy at 298.15 K (Hartree): -458.936537
Enthalpy at 298.15 K (Hartree): -458.935593
Free energy at 298.15 K (Hartree): -458.978719
Heat capacity at 298.15 K (cal/mol K): 29.814
Atomization energy at 0 K (kcal/mol): -1674.3370840521
Atomization energy at 298.15 K (kcal/mol): -1684.273061558
Atomization enthalpy at 298.15 K (kcal/mol): -1693.755977566
Atomization free energy at 298.15 K (kcal/mol): -1559.237500745