Molecule SMILES: CCC1=CCCCC1O
Rotational constants A, B, C (GHz): 2.39507, 1.28389, 0.95165
Dipole moment mu (Debye): 1.3438
Isotropic polarizability alpha (Bohr^3): 88.26
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1344.2816
Zero-point vibrational energy (Hartree): 0.20666
Internal energy at 0 K (Hartree): -388.314929
Internal energy at 298.15 K (Hartree): -388.305394
Enthalpy at 298.15 K (Hartree): -388.30445
Free energy at 298.15 K (Hartree): -388.349159
Heat capacity at 298.15 K (cal/mol K): 36.571
Atomization energy at 0 K (kcal/mol): -2178.9321311681
Atomization energy at 298.15 K (kcal/mol): -2193.3905660371
Atomization enthalpy at 298.15 K (kcal/mol): -2206.431458075
Atomization free energy at 298.15 K (kcal/mol): -2024.4149425171