Molecule SMILES: CCC1(CO1)C(C)C
Rotational constants A, B, C (GHz): 2.78, 1.47431, 1.34946
Dipole moment mu (Debye): 1.6884
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 1101.27
Zero-point vibrational energy (Hartree): 0.198166
Internal energy at 0 K (Hartree): -350.198522
Internal energy at 298.15 K (Hartree): -350.188821
Enthalpy at 298.15 K (Hartree): -350.187877
Free energy at 298.15 K (Hartree): -350.232806
Heat capacity at 298.15 K (cal/mol K): 35.897
Atomization energy at 0 K (kcal/mol): -2009.7337419531
Atomization energy at 298.15 K (kcal/mol): -2023.1988300751
Atomization enthalpy at 298.15 K (kcal/mol): -2035.647353617
Atomization free energy at 298.15 K (kcal/mol): -1864.377557193