Molecule SMILES: CC12C(O)C1C1(O)CC21
Rotational constants A, B, C (GHz): 2.32629, 1.57028, 1.24649
Dipole moment mu (Debye): 1.8366
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1090.5335
Zero-point vibrational energy (Hartree): 0.157035
Internal energy at 0 K (Hartree): -422.942059
Internal energy at 298.15 K (Hartree): -422.933248
Enthalpy at 298.15 K (Hartree): -422.932303
Free energy at 298.15 K (Hartree): -422.974693
Heat capacity at 298.15 K (cal/mol K): 34.862
Atomization energy at 0 K (kcal/mol): -1808.962237403
Atomization energy at 298.15 K (kcal/mol): -1820.320150303
Atomization enthalpy at 298.15 K (kcal/mol): -1830.988430812
Atomization free energy at 298.15 K (kcal/mol): -1679.92944426