Molecule SMILES: CC1C2C3C=CC1C23C
Rotational constants A, B, C (GHz): 2.65751, 1.67781, 1.42337
Dipole moment mu (Debye): 0.5392
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1045.1552
Zero-point vibrational energy (Hartree): 0.183442
Internal energy at 0 K (Hartree): -349.937868
Internal energy at 298.15 K (Hartree): -349.929832
Enthalpy at 298.15 K (Hartree): -349.928888
Free energy at 298.15 K (Hartree): -349.969754
Heat capacity at 298.15 K (cal/mol K): 32.722
Atomization energy at 0 K (kcal/mol): -2079.341432796
Atomization energy at 298.15 K (kcal/mol): -2092.9640256771
Atomization enthalpy at 298.15 K (kcal/mol): -2104.818925705
Atomization free energy at 298.15 K (kcal/mol): -1936.9803484931