Molecule SMILES: CC1C2C3CCC1C23C
Rotational constants A, B, C (GHz): 2.47345, 1.62208, 1.38371
Dipole moment mu (Debye): 0.3264
Isotropic polarizability alpha (Bohr^3): 88.61
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1101.156
Zero-point vibrational energy (Hartree): 0.207635
Internal energy at 0 K (Hartree): -351.150802
Internal energy at 298.15 K (Hartree): -351.142389
Enthalpy at 298.15 K (Hartree): -351.141444
Free energy at 298.15 K (Hartree): -351.183089
Heat capacity at 298.15 K (cal/mol K): 34.036
Atomization energy at 0 K (kcal/mol): -2212.616814288
Atomization energy at 298.15 K (kcal/mol): -2227.7799417641
Atomization enthalpy at 298.15 K (kcal/mol): -2240.820206293
Atomization free energy at 298.15 K (kcal/mol): -2057.1363993221