Molecule SMILES: CC1C2CCC3CC3C12
Rotational constants A, B, C (GHz): 2.21273, 1.67102, 1.42313
Dipole moment mu (Debye): 0.2293
Isotropic polarizability alpha (Bohr^3): 87.88
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1090.1127
Zero-point vibrational energy (Hartree): 0.20918
Internal energy at 0 K (Hartree): -351.137176
Internal energy at 298.15 K (Hartree): -351.129059
Enthalpy at 298.15 K (Hartree): -351.128114
Free energy at 298.15 K (Hartree): -351.169269
Heat capacity at 298.15 K (cal/mol K): 33.413
Atomization energy at 0 K (kcal/mol): -2204.0663766541
Atomization energy at 298.15 K (kcal/mol): -2219.4152467941
Atomization enthalpy at 298.15 K (kcal/mol): -2232.455511323
Atomization free energy at 298.15 K (kcal/mol): -2048.464224942