Molecule SMILES: CCC1OC2CC(C)C12
Rotational constants A, B, C (GHz): 2.48503, 1.31262, 1.0267
Dipole moment mu (Debye): 1.66
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1293.5838
Zero-point vibrational energy (Hartree): 0.205627
Internal energy at 0 K (Hartree): -388.26372
Internal energy at 298.15 K (Hartree): -388.254413
Enthalpy at 298.15 K (Hartree): -388.253468
Free energy at 298.15 K (Hartree): -388.298004
Heat capacity at 298.15 K (cal/mol K): 35.463
Atomization energy at 0 K (kcal/mol): -2146.798022787
Atomization energy at 298.15 K (kcal/mol): -2161.399529708
Atomization enthalpy at 298.15 K (kcal/mol): -2174.439794237
Atomization free energy at 298.15 K (kcal/mol): -1992.314719622