Molecule SMILES: CC(C)C12CCC1CO2
Rotational constants A, B, C (GHz): 2.52061, 1.40032, 1.20099
Dipole moment mu (Debye): 1.5463
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1192.877
Zero-point vibrational energy (Hartree): 0.205216
Internal energy at 0 K (Hartree): -388.269618
Internal energy at 298.15 K (Hartree): -388.260283
Enthalpy at 298.15 K (Hartree): -388.259339
Free energy at 298.15 K (Hartree): -388.303615
Heat capacity at 298.15 K (cal/mol K): 35.859
Atomization energy at 0 K (kcal/mol): -2150.499070869
Atomization energy at 298.15 K (kcal/mol): -2165.0830075381
Atomization enthalpy at 298.15 K (kcal/mol): -2178.123899576
Atomization free energy at 298.15 K (kcal/mol): -1995.8356726211