Molecule SMILES: C1C2C3CC=C1C23
Rotational constants A, B, C (GHz): 4.95043, 3.63948, 2.72594
Dipole moment mu (Debye): 0.924
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 555.8703
Zero-point vibrational energy (Hartree): 0.126737
Internal energy at 0 K (Hartree): -271.277972
Internal energy at 298.15 K (Hartree): -271.27289
Enthalpy at 298.15 K (Hartree): -271.271946
Free energy at 298.15 K (Hartree): -271.306301
Heat capacity at 298.15 K (cal/mol K): 21.314
Atomization energy at 0 K (kcal/mol): -1473.632095456
Atomization energy at 298.15 K (kcal/mol): -1483.7757784411
Atomization enthalpy at 298.15 K (kcal/mol): -1492.073957457
Atomization free energy at 298.15 K (kcal/mol): -1374.035121994