Molecule SMILES: CC12C3C1C1C(O)C3C21
Rotational constants A, B, C (GHz): 4.53614, 1.27714, 1.27121
Dipole moment mu (Debye): 1.3691
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1064.7168
Zero-point vibrational energy (Hartree): 0.159773
Internal energy at 0 K (Hartree): -385.815266
Internal energy at 298.15 K (Hartree): -385.807829
Enthalpy at 298.15 K (Hartree): -385.806885
Free energy at 298.15 K (Hartree): -385.846642
Heat capacity at 298.15 K (cal/mol K): 30.459
Atomization energy at 0 K (kcal/mol): -1866.0743415291
Atomization energy at 298.15 K (kcal/mol): -1878.2950793041
Atomization enthalpy at 298.15 K (kcal/mol): -1888.963987322
Atomization free energy at 298.15 K (kcal/mol): -1736.508165736