Molecule SMILES: C1CC1(CC=O)OC=O
Rotational constants A, B, C (GHz): 2.3076, 1.10935, 0.83895
Dipole moment mu (Debye): 3.5031
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1353.3446
Zero-point vibrational energy (Hartree): 0.132426
Internal energy at 0 K (Hartree): -458.973627
Internal energy at 298.15 K (Hartree): -458.96428
Enthalpy at 298.15 K (Hartree): -458.963336
Free energy at 298.15 K (Hartree): -459.00919
Heat capacity at 298.15 K (cal/mol K): 32.565
Atomization energy at 0 K (kcal/mol): -1692.4382086661
Atomization energy at 298.15 K (kcal/mol): -1701.6820437451
Atomization enthalpy at 298.15 K (kcal/mol): -1711.164959753
Atomization free energy at 298.15 K (kcal/mol): -1578.3583274841