Molecule SMILES: C1CC2C=CCCC12
Rotational constants A, B, C (GHz): 3.64322, 2.00072, 1.46688
Dipole moment mu (Debye): 0.2227
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 910.5995
Zero-point vibrational energy (Hartree): 0.180627
Internal energy at 0 K (Hartree): -311.87845
Internal energy at 298.15 K (Hartree): -311.871658
Enthalpy at 298.15 K (Hartree): -311.870713
Free energy at 298.15 K (Hartree): -311.909124
Heat capacity at 298.15 K (cal/mol K): 27.831
Atomization energy at 0 K (kcal/mol): -1945.904153982
Atomization energy at 298.15 K (kcal/mol): -1959.4181878061
Atomization enthalpy at 298.15 K (kcal/mol): -1970.680091829
Atomization free energy at 298.15 K (kcal/mol): -1811.9096471761