Molecule SMILES: CCCC1(CCC1)OC
Rotational constants A, B, C (GHz): 2.06272, 1.17805, 0.89858
Dipole moment mu (Debye): 0.96
Isotropic polarizability alpha (Bohr^3): 88.96
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1472.8555
Zero-point vibrational energy (Hartree): 0.227545
Internal energy at 0 K (Hartree): -389.481116
Internal energy at 298.15 K (Hartree): -389.470543
Enthalpy at 298.15 K (Hartree): -389.469599
Free energy at 298.15 K (Hartree): -389.516802
Heat capacity at 298.15 K (cal/mol K): 39.309
Atomization energy at 0 K (kcal/mol): -2282.8733494371
Atomization energy at 298.15 K (kcal/mol): -2298.4575354521
Atomization enthalpy at 298.15 K (kcal/mol): -2312.6844195
Atomization free energy at 298.15 K (kcal/mol): -2115.8988521181