Molecule SMILES: CC1=CCCOCCC1
Rotational constants A, B, C (GHz): 2.24978, 1.49475, 1.05026
Dipole moment mu (Debye): 1.0424
Isotropic polarizability alpha (Bohr^3): 88.39
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1244.6239
Zero-point vibrational energy (Hartree): 0.207446
Internal energy at 0 K (Hartree): -388.300428
Internal energy at 298.15 K (Hartree): -388.291501
Enthalpy at 298.15 K (Hartree): -388.290557
Free energy at 298.15 K (Hartree): -388.33355
Heat capacity at 298.15 K (cal/mol K): 35.145
Atomization energy at 0 K (kcal/mol): -2169.8326231591
Atomization energy at 298.15 K (kcal/mol): -2184.6725835001
Atomization enthalpy at 298.15 K (kcal/mol): -2197.713475538
Atomization free energy at 298.15 K (kcal/mol): -2014.6201545361