Molecule SMILES: CCC1(O)CC11CCO1
Rotational constants A, B, C (GHz): 3.27265, 1.09796, 0.99048
Dipole moment mu (Debye): 2.3429
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1307.4631
Zero-point vibrational energy (Hartree): 0.180156
Internal energy at 0 K (Hartree): -424.187266
Internal energy at 298.15 K (Hartree): -424.177526
Enthalpy at 298.15 K (Hartree): -424.176582
Free energy at 298.15 K (Hartree): -424.221927
Heat capacity at 298.15 K (cal/mol K): 36.202
Atomization energy at 0 K (kcal/mol): -1962.4892168521
Atomization energy at 298.15 K (kcal/mol): -1975.041279379
Atomization enthalpy at 298.15 K (kcal/mol): -1986.896179407
Atomization free energy at 298.15 K (kcal/mol): -1821.35742268