Molecule SMILES: C(C1CC1)C1CCCO1
Rotational constants A, B, C (GHz): 4.19811, 0.88197, 0.77628
Dipole moment mu (Debye): 1.5603
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1547.3749
Zero-point vibrational energy (Hartree): 0.207014
Internal energy at 0 K (Hartree): -388.288143
Internal energy at 298.15 K (Hartree): -388.278972
Enthalpy at 298.15 K (Hartree): -388.278027
Free energy at 298.15 K (Hartree): -388.32363
Heat capacity at 298.15 K (cal/mol K): 34.119
Atomization energy at 0 K (kcal/mol): -2162.1236750941
Atomization energy at 298.15 K (kcal/mol): -2176.8105232391
Atomization enthalpy at 298.15 K (kcal/mol): -2189.850787768
Atomization free energy at 298.15 K (kcal/mol): -2008.3952652561