Molecule SMILES: CCC1C2C1C1OCC21
Rotational constants A, B, C (GHz): 3.66571, 1.08331, 1.02607
Dipole moment mu (Debye): 1.7816
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1282.6719
Zero-point vibrational energy (Hartree): 0.183127
Internal energy at 0 K (Hartree): -387.030405
Internal energy at 298.15 K (Hartree): -387.022244
Enthalpy at 298.15 K (Hartree): -387.0213
Free energy at 298.15 K (Hartree): -387.063232
Heat capacity at 298.15 K (cal/mol K): 32.037
Atomization energy at 0 K (kcal/mol): -2000.733380366
Atomization energy at 298.15 K (kcal/mol): -2014.2769071131
Atomization enthalpy at 298.15 K (kcal/mol): -2026.131807141
Atomization free energy at 298.15 K (kcal/mol): -1858.7067583601