Molecule SMILES: CCC1C2C3C=CC1C23
Rotational constants A, B, C (GHz): 3.11085, 1.43966, 1.27938
Dipole moment mu (Debye): 0.4028
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1097.0663
Zero-point vibrational energy (Hartree): 0.184318
Internal energy at 0 K (Hartree): -349.929955
Internal energy at 298.15 K (Hartree): -349.922255
Enthalpy at 298.15 K (Hartree): -349.921311
Free energy at 298.15 K (Hartree): -349.96208
Heat capacity at 298.15 K (cal/mol K): 31.429
Atomization energy at 0 K (kcal/mol): -2074.3759540791
Atomization energy at 298.15 K (kcal/mol): -2088.2093899841
Atomization enthalpy at 298.15 K (kcal/mol): -2100.064290012
Atomization free energy at 298.15 K (kcal/mol): -1932.1648444271