Molecule SMILES: CC1C2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.71965, 2.23902, 1.84313
Dipole moment mu (Debye): 0.9018
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 797.0885
Zero-point vibrational energy (Hartree): 0.154606
Internal energy at 0 K (Hartree): -310.570984
Internal energy at 298.15 K (Hartree): -310.564445
Enthalpy at 298.15 K (Hartree): -310.563501
Free energy at 298.15 K (Hartree): -310.601128
Heat capacity at 298.15 K (cal/mol K): 27.049
Atomization energy at 0 K (kcal/mol): -1753.309091702
Atomization energy at 298.15 K (kcal/mol): -1765.204779815
Atomization enthalpy at 298.15 K (kcal/mol): -1775.281319337
Atomization free energy at 298.15 K (kcal/mol): -1632.3529668981