Molecule SMILES: CC1C2C3C(C2O)C13O
Rotational constants A, B, C (GHz): 2.59271, 1.55377, 1.19188
Dipole moment mu (Debye): 1.009
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1083.8258
Zero-point vibrational energy (Hartree): 0.158422
Internal energy at 0 K (Hartree): -422.966342
Internal energy at 298.15 K (Hartree): -422.95797
Enthalpy at 298.15 K (Hartree): -422.957026
Free energy at 298.15 K (Hartree): -422.998619
Heat capacity at 298.15 K (cal/mol K): 33.373
Atomization energy at 0 K (kcal/mol): -1824.2000384501
Atomization energy at 298.15 K (kcal/mol): -1835.8334278011
Atomization enthalpy at 298.15 K (kcal/mol): -1846.502335819
Atomization free energy at 298.15 K (kcal/mol): -1694.9432245941