Molecule SMILES: CC1CC1CCCCO
Rotational constants A, B, C (GHz): 4.89175, 0.49069, 0.46907
Dipole moment mu (Debye): 1.309
Isotropic polarizability alpha (Bohr^3): 90.63
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 2398.296
Zero-point vibrational energy (Hartree): 0.227406
Internal energy at 0 K (Hartree): -389.480476
Internal energy at 298.15 K (Hartree): -389.469191
Enthalpy at 298.15 K (Hartree): -389.468247
Free energy at 298.15 K (Hartree): -389.518313
Heat capacity at 298.15 K (cal/mol K): 40.247
Atomization energy at 0 K (kcal/mol): -2282.4717436771
Atomization energy at 298.15 K (kcal/mol): -2297.6091432841
Atomization enthalpy at 298.15 K (kcal/mol): -2311.836027332
Atomization free energy at 298.15 K (kcal/mol): -2116.847018217