Molecule SMILES: C1CC(CCCOC1)O
Rotational constants A, B, C (GHz): 2.16727, 1.44302, 1.01066
Dipole moment mu (Debye): 1.5107
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1260.6816
Zero-point vibrational energy (Hartree): 0.207868
Internal energy at 0 K (Hartree): -425.427242
Internal energy at 298.15 K (Hartree): -425.418354
Enthalpy at 298.15 K (Hartree): -425.41741
Free energy at 298.15 K (Hartree): -425.460268
Heat capacity at 298.15 K (cal/mol K): 35.313
Atomization energy at 0 K (kcal/mol): -2112.733696722
Atomization energy at 298.15 K (kcal/mol): -2127.597502405
Atomization enthalpy at 298.15 K (kcal/mol): -2140.638394443
Atomization free energy at 298.15 K (kcal/mol): -1957.204963563