Molecule SMILES: O=C1C2CC3(COC13)C2
Rotational constants A, B, C (GHz): 2.72105, 1.89136, 1.38626
Dipole moment mu (Debye): 4.0294
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 939.3844
Zero-point vibrational energy (Hartree): 0.137598
Internal energy at 0 K (Hartree): -421.767859
Internal energy at 298.15 K (Hartree): -421.761226
Enthalpy at 298.15 K (Hartree): -421.760281
Free energy at 298.15 K (Hartree): -421.798712
Heat capacity at 298.15 K (cal/mol K): 27.166
Atomization energy at 0 K (kcal/mol): -1699.9927895171
Atomization energy at 298.15 K (kcal/mol): -1710.9403115311
Atomization enthalpy at 298.15 K (kcal/mol): -1720.42260003
Atomization free energy at 298.15 K (kcal/mol): -1583.2133646171