Molecule SMILES: C1CC2=CCCC3C1C23
Rotational constants A, B, C (GHz): 2.80411, 1.85834, 1.41687
Dipole moment mu (Debye): 0.4612
Isotropic polarizability alpha (Bohr^3): 87.12
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 994.8156
Zero-point vibrational energy (Hartree): 0.186984
Internal energy at 0 K (Hartree): -349.947502
Internal energy at 298.15 K (Hartree): -349.940678
Enthalpy at 298.15 K (Hartree): -349.939734
Free energy at 298.15 K (Hartree): -349.978209
Heat capacity at 298.15 K (cal/mol K): 29.52
Atomization energy at 0 K (kcal/mol): -2085.386854502
Atomization energy at 298.15 K (kcal/mol): -2099.7699882911
Atomization enthalpy at 298.15 K (kcal/mol): -2111.624888319
Atomization free energy at 298.15 K (kcal/mol): -1942.2859370881