Molecule SMILES: CCC1(CCCC1)CO
Rotational constants A, B, C (GHz): 2.1704, 1.30751, 1.05507
Dipole moment mu (Debye): 1.2882
Isotropic polarizability alpha (Bohr^3): 87.62
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1317.9933
Zero-point vibrational energy (Hartree): 0.229512
Internal energy at 0 K (Hartree): -389.507806
Internal energy at 298.15 K (Hartree): -389.497433
Enthalpy at 298.15 K (Hartree): -389.496489
Free energy at 298.15 K (Hartree): -389.543702
Heat capacity at 298.15 K (cal/mol K): 38.729
Atomization energy at 0 K (kcal/mol): -2299.6215646471
Atomization energy at 298.15 K (kcal/mol): -2315.3312524621
Atomization enthalpy at 298.15 K (kcal/mol): -2329.55813651
Atomization free energy at 298.15 K (kcal/mol): -2132.778844218