Molecule SMILES: CC1C2C3CC1(C)C23C
Rotational constants A, B, C (GHz): 2.31568, 1.6029, 1.36011
Dipole moment mu (Debye): 0.4576
Isotropic polarizability alpha (Bohr^3): 89.7
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1128.9105
Zero-point vibrational energy (Hartree): 0.205035
Internal energy at 0 K (Hartree): -351.124767
Internal energy at 298.15 K (Hartree): -351.115543
Enthalpy at 298.15 K (Hartree): -351.114599
Free energy at 298.15 K (Hartree): -351.157855
Heat capacity at 298.15 K (cal/mol K): 36.283
Atomization energy at 0 K (kcal/mol): -2196.2796174731
Atomization energy at 298.15 K (kcal/mol): -2210.9338351501
Atomization enthalpy at 298.15 K (kcal/mol): -2223.974727188
Atomization free energy at 298.15 K (kcal/mol): -2041.301837216