Molecule SMILES: CCC1(C)C2COCC12
Rotational constants A, B, C (GHz): 2.42041, 1.41923, 1.18224
Dipole moment mu (Debye): 1.4467
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1197.6682
Zero-point vibrational energy (Hartree): 0.206334
Internal energy at 0 K (Hartree): -388.290015
Internal energy at 298.15 K (Hartree): -388.280759
Enthalpy at 298.15 K (Hartree): -388.279814
Free energy at 298.15 K (Hartree): -388.323726
Heat capacity at 298.15 K (cal/mol K): 35.558
Atomization energy at 0 K (kcal/mol): -2163.298371942
Atomization energy at 298.15 K (kcal/mol): -2177.9318818221
Atomization enthalpy at 298.15 K (kcal/mol): -2190.972146351
Atomization free energy at 298.15 K (kcal/mol): -2008.4555061201