Molecule SMILES: C1C2C3CC=CC1C23
Rotational constants A, B, C (GHz): 3.40952, 2.60169, 1.93444
Dipole moment mu (Debye): 0.307
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 759.1459
Zero-point vibrational energy (Hartree): 0.157443
Internal energy at 0 K (Hartree): -310.650765
Internal energy at 298.15 K (Hartree): -310.644781
Enthalpy at 298.15 K (Hartree): -310.643837
Free energy at 298.15 K (Hartree): -310.680459
Heat capacity at 298.15 K (cal/mol K): 25.303
Atomization energy at 0 K (kcal/mol): -1803.372387231
Atomization energy at 298.15 K (kcal/mol): -1815.6163428391
Atomization enthalpy at 298.15 K (kcal/mol): -1825.692882361
Atomization free energy at 298.15 K (kcal/mol): -1682.133883377