Molecule SMILES: OC1CC11CCC=C1
Rotational constants A, B, C (GHz): 3.99629, 1.60908, 1.395
Dipole moment mu (Debye): 1.2313
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 944.8899
Zero-point vibrational energy (Hartree): 0.154438
Internal energy at 0 K (Hartree): -347.797559
Internal energy at 298.15 K (Hartree): -347.790005
Enthalpy at 298.15 K (Hartree): -347.789061
Free energy at 298.15 K (Hartree): -347.829416
Heat capacity at 298.15 K (cal/mol K): 29.211
Atomization energy at 0 K (kcal/mol): -1758.811090614
Atomization energy at 298.15 K (kcal/mol): -1770.0692295831
Atomization enthalpy at 298.15 K (kcal/mol): -1780.145769105
Atomization free energy at 298.15 K (kcal/mol): -1638.673865055