Molecule SMILES: OC1COCCCC=C1
Rotational constants A, B, C (GHz): 2.39829, 1.43199, 1.03022
Dipole moment mu (Debye): 2.1383
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1212.9275
Zero-point vibrational energy (Hartree): 0.183626
Internal energy at 0 K (Hartree): -424.217933
Internal energy at 298.15 K (Hartree): -424.209259
Enthalpy at 298.15 K (Hartree): -424.208315
Free energy at 298.15 K (Hartree): -424.250779
Heat capacity at 298.15 K (cal/mol K): 34.066
Atomization energy at 0 K (kcal/mol): -1981.7330353551
Atomization energy at 298.15 K (kcal/mol): -1994.954022476
Atomization enthalpy at 298.15 K (kcal/mol): -2006.8089225041
Atomization free energy at 298.15 K (kcal/mol): -1839.462312348