Molecule SMILES: O=C1CC23CC1C2CO3
Rotational constants A, B, C (GHz): 3.36239, 1.51153, 1.40285
Dipole moment mu (Debye): 2.0148
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 959.3459
Zero-point vibrational energy (Hartree): 0.136933
Internal energy at 0 K (Hartree): -421.729841
Internal energy at 298.15 K (Hartree): -421.723193
Enthalpy at 298.15 K (Hartree): -421.722249
Free energy at 298.15 K (Hartree): -421.760673
Heat capacity at 298.15 K (cal/mol K): 27.75
Atomization energy at 0 K (kcal/mol): -1676.1361523551
Atomization energy at 298.15 K (kcal/mol): -1687.0742617341
Atomization enthalpy at 298.15 K (kcal/mol): -1696.557177742
Atomization free energy at 298.15 K (kcal/mol): -1559.3435497661