Molecule SMILES: O=C1OC2CC2C2CC12
Rotational constants A, B, C (GHz): 2.76029, 1.8107, 1.27912
Dipole moment mu (Debye): 4.5074
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 980.8224
Zero-point vibrational energy (Hartree): 0.13787
Internal energy at 0 K (Hartree): -421.835157
Internal energy at 298.15 K (Hartree): -421.82816
Enthalpy at 298.15 K (Hartree): -421.827215
Free energy at 298.15 K (Hartree): -421.866671
Heat capacity at 298.15 K (cal/mol K): 28.063
Atomization energy at 0 K (kcal/mol): -1742.222890199
Atomization energy at 298.15 K (kcal/mol): -1752.941998937
Atomization enthalpy at 298.15 K (kcal/mol): -1762.424287436
Atomization free energy at 298.15 K (kcal/mol): -1625.858248748