Molecule SMILES: CC1C2C=CC1C21CC1
Rotational constants A, B, C (GHz): 3.12318, 1.49059, 1.28193
Dipole moment mu (Debye): 0.167
Isotropic polarizability alpha (Bohr^3): 87.38
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1088.9869
Zero-point vibrational energy (Hartree): 0.183291
Internal energy at 0 K (Hartree): -349.904808
Internal energy at 298.15 K (Hartree): -349.896975
Enthalpy at 298.15 K (Hartree): -349.896031
Free energy at 298.15 K (Hartree): -349.936464
Heat capacity at 298.15 K (cal/mol K): 32.561
Atomization energy at 0 K (kcal/mol): -2058.595985256
Atomization energy at 298.15 K (kcal/mol): -2072.3459624641
Atomization enthalpy at 298.15 K (kcal/mol): -2084.200862492
Atomization free energy at 298.15 K (kcal/mol): -1916.0905738831