Molecule SMILES: CCCC1(CCC1)O
Rotational constants A, B, C (GHz): 3.53677, 1.19864, 1.08768
Dipole moment mu (Debye): 1.4179
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1227.0471
Zero-point vibrational energy (Hartree): 0.199247
Internal energy at 0 K (Hartree): -350.203784
Internal energy at 298.15 K (Hartree): -350.194479
Enthalpy at 298.15 K (Hartree): -350.193535
Free energy at 298.15 K (Hartree): -350.237647
Heat capacity at 298.15 K (cal/mol K): 34.917
Atomization energy at 0 K (kcal/mol): -2013.035694311
Atomization energy at 298.15 K (kcal/mol): -2026.7492759971
Atomization enthalpy at 298.15 K (kcal/mol): -2039.197799539
Atomization free energy at 298.15 K (kcal/mol): -1867.415328262