Molecule SMILES: O=C1OC23CC4C2CC134
Rotational constants A, B, C (GHz): 3.39241, 1.78421, 1.53446
Dipole moment mu (Debye): 4.1048
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 870.189
Zero-point vibrational energy (Hartree): 0.113025
Internal energy at 0 K (Hartree): -420.501843
Internal energy at 298.15 K (Hartree): -420.495602
Enthalpy at 298.15 K (Hartree): -420.494658
Free energy at 298.15 K (Hartree): -420.532284
Heat capacity at 298.15 K (cal/mol K): 25.525
Atomization energy at 0 K (kcal/mol): -1533.4079752871
Atomization energy at 298.15 K (kcal/mol): -1542.8243753411
Atomization enthalpy at 298.15 K (kcal/mol): -1551.121299339
Atomization free energy at 298.15 K (kcal/mol): -1429.740978451