Molecule SMILES: CC12C3CC(O)(C13)C2O
Rotational constants A, B, C (GHz): 2.51165, 1.6537, 1.35418
Dipole moment mu (Debye): 1.3979
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1031.8923
Zero-point vibrational energy (Hartree): 0.158227
Internal energy at 0 K (Hartree): -422.980717
Internal energy at 298.15 K (Hartree): -422.972246
Enthalpy at 298.15 K (Hartree): -422.971302
Free energy at 298.15 K (Hartree): -423.012957
Heat capacity at 298.15 K (cal/mol K): 33.705
Atomization energy at 0 K (kcal/mol): -1833.2204803251
Atomization energy at 298.15 K (kcal/mol): -1844.791746285
Atomization enthalpy at 298.15 K (kcal/mol): -1855.460654303
Atomization free energy at 298.15 K (kcal/mol): -1703.940448636