Molecule SMILES: CC1C2C3CCC1(C)C23
Rotational constants A, B, C (GHz): 2.0383, 1.8516, 1.60258
Dipole moment mu (Debye): 0.1842
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1049.9314
Zero-point vibrational energy (Hartree): 0.207285
Internal energy at 0 K (Hartree): -351.14969
Internal energy at 298.15 K (Hartree): -351.141362
Enthalpy at 298.15 K (Hartree): -351.140417
Free energy at 298.15 K (Hartree): -351.181753
Heat capacity at 298.15 K (cal/mol K): 34.211
Atomization energy at 0 K (kcal/mol): -2211.9190242801
Atomization energy at 298.15 K (kcal/mol): -2227.1354900211
Atomization enthalpy at 298.15 K (kcal/mol): -2240.17575455
Atomization free energy at 298.15 K (kcal/mol): -2056.2980472981