Molecule SMILES: O=CC1(CC2OC12)C=O
Rotational constants A, B, C (GHz): 2.18662, 1.71957, 1.1945
Dipole moment mu (Debye): 1.9704
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1026.819
Zero-point vibrational energy (Hartree): 0.109506
Internal energy at 0 K (Hartree): -457.728377
Internal energy at 298.15 K (Hartree): -457.72
Enthalpy at 298.15 K (Hartree): -457.719056
Free energy at 298.15 K (Hartree): -457.762811
Heat capacity at 298.15 K (cal/mol K): 29.358
Atomization energy at 0 K (kcal/mol): -1538.8842463301
Atomization energy at 298.15 K (kcal/mol): -1546.959659651
Atomization enthalpy at 298.15 K (kcal/mol): -1555.256583649
Atomization free energy at 298.15 K (kcal/mol): -1437.466869259