Molecule SMILES: CC1COCCCC=C1
Rotational constants A, B, C (GHz): 2.00698, 1.62747, 1.23326
Dipole moment mu (Debye): 1.059
Isotropic polarizability alpha (Bohr^3): 87.24
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1171.4095
Zero-point vibrational energy (Hartree): 0.207585
Internal energy at 0 K (Hartree): -388.284627
Internal energy at 298.15 K (Hartree): -388.275695
Enthalpy at 298.15 K (Hartree): -388.274751
Free energy at 298.15 K (Hartree): -388.317676
Heat capacity at 298.15 K (cal/mol K): 35.186
Atomization energy at 0 K (kcal/mol): -2159.9173534501
Atomization energy at 298.15 K (kcal/mol): -2174.754176246
Atomization enthalpy at 298.15 K (kcal/mol): -2187.795068284
Atomization free energy at 298.15 K (kcal/mol): -2004.65907667