Molecule SMILES: C1C2C3CC1C23
Rotational constants A, B, C (GHz): 5.97304, 5.2497, 4.16578
Dipole moment mu (Debye): 0.2808
Isotropic polarizability alpha (Bohr^3): 55.83
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.1074
HOMO-LUMO gap (Hartree): 0.3515
Electronic spatial extent r2 (Bohr^2): 420.7831
Zero-point vibrational energy (Hartree): 0.122208
Internal energy at 0 K (Hartree): -233.24225
Internal energy at 298.15 K (Hartree): -233.237852
Enthalpy at 298.15 K (Hartree): -233.236908
Free energy at 298.15 K (Hartree): -233.269547
Heat capacity at 298.15 K (cal/mol K): 18.147
Atomization energy at 0 K (kcal/mol): -1355.064269906
Atomization energy at 298.15 K (kcal/mol): -1364.747988794
Atomization enthalpy at 298.15 K (kcal/mol): -1372.453799314
Atomization free energy at 298.15 K (kcal/mol): -1263.946825561