Molecule SMILES: CC1CC2=CCCC12C
Rotational constants A, B, C (GHz): 2.2416, 1.53852, 1.4369
Dipole moment mu (Debye): 0.4709
Isotropic polarizability alpha (Bohr^3): 91.57
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1120.2601
Zero-point vibrational energy (Hartree): 0.20657
Internal energy at 0 K (Hartree): -351.150815
Internal energy at 298.15 K (Hartree): -351.142072
Enthalpy at 298.15 K (Hartree): -351.141128
Free energy at 298.15 K (Hartree): -351.183436
Heat capacity at 298.15 K (cal/mol K): 35.275
Atomization energy at 0 K (kcal/mol): -2212.6249719051
Atomization energy at 298.15 K (kcal/mol): -2227.5810214111
Atomization enthalpy at 298.15 K (kcal/mol): -2240.621913449
Atomization free energy at 298.15 K (kcal/mol): -2057.354144945