Molecule SMILES: CCC1CC2(C)CC12C
Rotational constants A, B, C (GHz): 2.67407, 1.12312, 0.94323
Dipole moment mu (Debye): 0.296
Isotropic polarizability alpha (Bohr^3): 93.72
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1426.6829
Zero-point vibrational energy (Hartree): 0.227605
Internal energy at 0 K (Hartree): -352.348742
Internal energy at 298.15 K (Hartree): -352.338393
Enthalpy at 298.15 K (Hartree): -352.337449
Free energy at 298.15 K (Hartree): -352.383502
Heat capacity at 298.15 K (cal/mol K): 39.456
Atomization energy at 0 K (kcal/mol): -2336.4833258341
Atomization energy at 298.15 K (kcal/mol): -2352.2087013741
Atomization enthalpy at 298.15 K (kcal/mol): -2366.435585422
Atomization free energy at 298.15 K (kcal/mol): -2169.1837788531