Molecule SMILES: CCC1C2CC(C)C12
Rotational constants A, B, C (GHz): 3.25091, 1.47293, 1.28889
Dipole moment mu (Debye): 0.2001
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 1096.3791
Zero-point vibrational energy (Hartree): 0.200636
Internal energy at 0 K (Hartree): -313.045976
Internal energy at 298.15 K (Hartree): -313.03739
Enthalpy at 298.15 K (Hartree): -313.036446
Free energy at 298.15 K (Hartree): -313.078859
Heat capacity at 298.15 K (cal/mol K): 32.98
Atomization energy at 0 K (kcal/mol): -2050.685606802
Atomization energy at 298.15 K (kcal/mol): -2064.8509949681
Atomization enthalpy at 298.15 K (kcal/mol): -2077.29951851
Atomization free energy at 298.15 K (kcal/mol): -1904.7063056051