Molecule SMILES: CC1C2C3(CC3)CC12C
Rotational constants A, B, C (GHz): 2.47839, 1.44649, 1.11527
Dipole moment mu (Debye): 0.3114
Isotropic polarizability alpha (Bohr^3): 90.91
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0949
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1224.2039
Zero-point vibrational energy (Hartree): 0.205078
Internal energy at 0 K (Hartree): -351.121183
Internal energy at 298.15 K (Hartree): -351.111988
Enthalpy at 298.15 K (Hartree): -351.111044
Free energy at 298.15 K (Hartree): -351.15439
Heat capacity at 298.15 K (cal/mol K): 36.413
Atomization energy at 0 K (kcal/mol): -2194.030625217
Atomization energy at 298.15 K (kcal/mol): -2208.7030406551
Atomization enthalpy at 298.15 K (kcal/mol): -2221.743932693
Atomization free energy at 298.15 K (kcal/mol): -2039.127518531