Molecule SMILES: OC12CC3CC1C23O
Rotational constants A, B, C (GHz): 2.80285, 2.43898, 1.87946
Dipole moment mu (Debye): 2.1771
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 777.3515
Zero-point vibrational energy (Hartree): 0.130426
Internal energy at 0 K (Hartree): -383.672185
Internal energy at 298.15 K (Hartree): -383.665256
Enthalpy at 298.15 K (Hartree): -383.664312
Free energy at 298.15 K (Hartree): -383.702681
Heat capacity at 298.15 K (cal/mol K): 27.889
Atomization energy at 0 K (kcal/mol): -1543.8045443991
Atomization energy at 298.15 K (kcal/mol): -1553.677143496
Atomization enthalpy at 298.15 K (kcal/mol): -1562.567691008
Atomization free energy at 298.15 K (kcal/mol): -1435.9282171911