Molecule SMILES: O=C1OC23CC12CCC3
Rotational constants A, B, C (GHz): 3.09821, 1.59084, 1.42362
Dipole moment mu (Debye): 4.4884
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 962.7521
Zero-point vibrational energy (Hartree): 0.138021
Internal energy at 0 K (Hartree): -421.82773
Internal energy at 298.15 K (Hartree): -421.820825
Enthalpy at 298.15 K (Hartree): -421.819881
Free energy at 298.15 K (Hartree): -421.858899
Heat capacity at 298.15 K (cal/mol K): 27.814
Atomization energy at 0 K (kcal/mol): -1737.562380856
Atomization energy at 298.15 K (kcal/mol): -1748.339220422
Atomization enthalpy at 298.15 K (kcal/mol): -1757.82213643
Atomization free energy at 298.15 K (kcal/mol): -1620.9812488