Molecule SMILES: O=C1C2CC3(C2)OCC13
Rotational constants A, B, C (GHz): 2.82654, 1.81535, 1.37129
Dipole moment mu (Debye): 1.4368
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 943.6834
Zero-point vibrational energy (Hartree): 0.137738
Internal energy at 0 K (Hartree): -421.774537
Internal energy at 298.15 K (Hartree): -421.767961
Enthalpy at 298.15 K (Hartree): -421.767017
Free energy at 298.15 K (Hartree): -421.805311
Heat capacity at 298.15 K (cal/mol K): 27.194
Atomization energy at 0 K (kcal/mol): -1704.1832946191
Atomization energy at 298.15 K (kcal/mol): -1715.166584646
Atomization enthalpy at 298.15 K (kcal/mol): -1724.649500654
Atomization free energy at 298.15 K (kcal/mol): -1587.354296508