Molecule SMILES: CCC1CCCC(C)O1
Rotational constants A, B, C (GHz): 2.26126, 1.24871, 0.86069
Dipole moment mu (Debye): 1.0886
Isotropic polarizability alpha (Bohr^3): 89.81
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1459.4288
Zero-point vibrational energy (Hartree): 0.229532
Internal energy at 0 K (Hartree): -389.524946
Internal energy at 298.15 K (Hartree): -389.515157
Enthalpy at 298.15 K (Hartree): -389.514212
Free energy at 298.15 K (Hartree): -389.559257
Heat capacity at 298.15 K (cal/mol K): 37.824
Atomization energy at 0 K (kcal/mol): -2310.3770689071
Atomization energy at 298.15 K (kcal/mol): -2326.4532219781
Atomization enthalpy at 298.15 K (kcal/mol): -2340.679478517
Atomization free energy at 298.15 K (kcal/mol): -2142.5397467131