Molecule SMILES: O=CC1CCCC=C1
Rotational constants A, B, C (GHz): 4.45875, 1.37179, 1.12567
Dipole moment mu (Debye): 3.0734
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1057.7438
Zero-point vibrational energy (Hartree): 0.154962
Internal energy at 0 K (Hartree): -347.833398
Internal energy at 298.15 K (Hartree): -347.825825
Enthalpy at 298.15 K (Hartree): -347.824881
Free energy at 298.15 K (Hartree): -347.865917
Heat capacity at 298.15 K (cal/mol K): 28.233
Atomization energy at 0 K (kcal/mol): -1781.300385665
Atomization energy at 298.15 K (kcal/mol): -1792.546601963
Atomization enthalpy at 298.15 K (kcal/mol): -1802.623141485
Atomization free energy at 298.15 K (kcal/mol): -1661.578571064