Molecule SMILES: OC12C3CC1C(C=O)C23
Rotational constants A, B, C (GHz): 3.01001, 1.34278, 1.12582
Dipole moment mu (Debye): 4.2479
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1096.5254
Zero-point vibrational energy (Hartree): 0.135521
Internal energy at 0 K (Hartree): -421.772932
Internal energy at 298.15 K (Hartree): -421.765267
Enthalpy at 298.15 K (Hartree): -421.764323
Free energy at 298.15 K (Hartree): -421.805235
Heat capacity at 298.15 K (cal/mol K): 29.773
Atomization energy at 0 K (kcal/mol): -1703.1761426741
Atomization energy at 298.15 K (kcal/mol): -1713.4760754
Atomization enthalpy at 298.15 K (kcal/mol): -1722.958991408
Atomization free energy at 298.15 K (kcal/mol): -1587.306605824