Molecule SMILES: O=CC1CC2OC12C=O
Rotational constants A, B, C (GHz): 2.75163, 1.24977, 0.99427
Dipole moment mu (Debye): 3.433
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1164.9959
Zero-point vibrational energy (Hartree): 0.109672
Internal energy at 0 K (Hartree): -457.73068
Internal energy at 298.15 K (Hartree): -457.722372
Enthalpy at 298.15 K (Hartree): -457.721428
Free energy at 298.15 K (Hartree): -457.764531
Heat capacity at 298.15 K (cal/mol K): 29.271
Atomization energy at 0 K (kcal/mol): -1540.3293995571
Atomization energy at 298.15 K (kcal/mol): -1548.4481109991
Atomization enthalpy at 298.15 K (kcal/mol): -1556.7450349971
Atomization free energy at 298.15 K (kcal/mol): -1438.546184739