Molecule SMILES: CCC(C)C1OC1C
Rotational constants A, B, C (GHz): 3.41789, 1.16003, 1.04347
Dipole moment mu (Debye): 1.6933
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 1269.6531
Zero-point vibrational energy (Hartree): 0.197971
Internal energy at 0 K (Hartree): -350.200037
Internal energy at 298.15 K (Hartree): -350.190109
Enthalpy at 298.15 K (Hartree): -350.189165
Free energy at 298.15 K (Hartree): -350.235042
Heat capacity at 298.15 K (cal/mol K): 35.77
Atomization energy at 0 K (kcal/mol): -2010.6844180881
Atomization energy at 298.15 K (kcal/mol): -2024.0070616671
Atomization enthalpy at 298.15 K (kcal/mol): -2036.455585209
Atomization free energy at 298.15 K (kcal/mol): -1865.7806673171