Molecule SMILES: CC1C=C2CC3C2C13C
Rotational constants A, B, C (GHz): 2.42327, 1.91472, 1.34612
Dipole moment mu (Debye): 1.0583
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1041.3099
Zero-point vibrational energy (Hartree): 0.182145
Internal energy at 0 K (Hartree): -349.861692
Internal energy at 298.15 K (Hartree): -349.85356
Enthalpy at 298.15 K (Hartree): -349.852615
Free energy at 298.15 K (Hartree): -349.893629
Heat capacity at 298.15 K (cal/mol K): 33.187
Atomization energy at 0 K (kcal/mol): -2031.540307212
Atomization energy at 298.15 K (kcal/mol): -2045.1026592291
Atomization enthalpy at 298.15 K (kcal/mol): -2056.956931748
Atomization free energy at 298.15 K (kcal/mol): -1889.211225868