Molecule SMILES: O=C1CC2C3CC2(C1)O3
Rotational constants A, B, C (GHz): 3.98382, 1.3635, 1.23255
Dipole moment mu (Debye): 1.6857
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1014.9823
Zero-point vibrational energy (Hartree): 0.136268
Internal energy at 0 K (Hartree): -421.760751
Internal energy at 298.15 K (Hartree): -421.753941
Enthalpy at 298.15 K (Hartree): -421.752997
Free energy at 298.15 K (Hartree): -421.791927
Heat capacity at 298.15 K (cal/mol K): 28.093
Atomization energy at 0 K (kcal/mol): -1695.5324555451
Atomization energy at 298.15 K (kcal/mol): -1706.3689084661
Atomization enthalpy at 298.15 K (kcal/mol): -1715.851824474
Atomization free energy at 298.15 K (kcal/mol): -1578.9557160521