Molecule SMILES: O=C1OC2CC2C11CC1
Rotational constants A, B, C (GHz): 2.58102, 1.87294, 1.28902
Dipole moment mu (Debye): 4.1954
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 987.2761
Zero-point vibrational energy (Hartree): 0.137106
Internal energy at 0 K (Hartree): -421.845235
Internal energy at 298.15 K (Hartree): -421.838036
Enthalpy at 298.15 K (Hartree): -421.837092
Free energy at 298.15 K (Hartree): -421.87684
Heat capacity at 298.15 K (cal/mol K): 28.614
Atomization energy at 0 K (kcal/mol): -1748.5469259011
Atomization energy at 298.15 K (kcal/mol): -1759.139277821
Atomization enthalpy at 298.15 K (kcal/mol): -1768.622193829
Atomization free energy at 298.15 K (kcal/mol): -1632.239387769