Molecule SMILES: CCC1CC1CCCO
Rotational constants A, B, C (GHz): 4.4069, 0.53463, 0.50828
Dipole moment mu (Debye): 1.3755
Isotropic polarizability alpha (Bohr^3): 90.63
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 2258.3108
Zero-point vibrational energy (Hartree): 0.227463
Internal energy at 0 K (Hartree): -389.480244
Internal energy at 298.15 K (Hartree): -389.468992
Enthalpy at 298.15 K (Hartree): -389.468048
Free energy at 298.15 K (Hartree): -389.517973
Heat capacity at 298.15 K (cal/mol K): 40.226
Atomization energy at 0 K (kcal/mol): -2282.3261615891
Atomization energy at 298.15 K (kcal/mol): -2297.4842689931
Atomization enthalpy at 298.15 K (kcal/mol): -2311.711153041
Atomization free energy at 298.15 K (kcal/mol): -2116.6336651571