Molecule SMILES: CCC1C2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.39476, 1.33582, 1.1617
Dipole moment mu (Debye): 0.9052
Isotropic polarizability alpha (Bohr^3): 88.89
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1156.3268
Zero-point vibrational energy (Hartree): 0.182944
Internal energy at 0 K (Hartree): -349.859262
Internal energy at 298.15 K (Hartree): -349.851348
Enthalpy at 298.15 K (Hartree): -349.850404
Free energy at 298.15 K (Hartree): -349.891544
Heat capacity at 298.15 K (cal/mol K): 31.964
Atomization energy at 0 K (kcal/mol): -2030.015460342
Atomization energy at 298.15 K (kcal/mol): -2043.714609321
Atomization enthalpy at 298.15 K (kcal/mol): -2055.569509349
Atomization free energy at 298.15 K (kcal/mol): -1887.9028696031