Molecule SMILES: CC1=CCCCOCC1
Rotational constants A, B, C (GHz): 2.25555, 1.49136, 1.04999
Dipole moment mu (Debye): 1.0455
Isotropic polarizability alpha (Bohr^3): 88.51
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1250.1429
Zero-point vibrational energy (Hartree): 0.207166
Internal energy at 0 K (Hartree): -388.299422
Internal energy at 298.15 K (Hartree): -388.290447
Enthalpy at 298.15 K (Hartree): -388.289503
Free energy at 298.15 K (Hartree): -388.332611
Heat capacity at 298.15 K (cal/mol K): 35.231
Atomization energy at 0 K (kcal/mol): -2169.2013491051
Atomization energy at 298.15 K (kcal/mol): -2184.0111890141
Atomization enthalpy at 298.15 K (kcal/mol): -2197.052081052
Atomization free energy at 298.15 K (kcal/mol): -2014.0309235851