Molecule SMILES: CCCC1(O)CC1CC
Rotational constants A, B, C (GHz): 2.66357, 0.8098, 0.69743
Dipole moment mu (Debye): 1.2952
Isotropic polarizability alpha (Bohr^3): 90.27
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1787.1513
Zero-point vibrational energy (Hartree): 0.22658
Internal energy at 0 K (Hartree): -389.488802
Internal energy at 298.15 K (Hartree): -389.477583
Enthalpy at 298.15 K (Hartree): -389.476639
Free energy at 298.15 K (Hartree): -389.525406
Heat capacity at 298.15 K (cal/mol K): 41.367
Atomization energy at 0 K (kcal/mol): -2287.6963836111
Atomization energy at 298.15 K (kcal/mol): -2302.875198812
Atomization enthalpy at 298.15 K (kcal/mol): -2317.10208286
Atomization free energy at 298.15 K (kcal/mol): -2121.297939554