Molecule SMILES: OC12CCCC3CC1C23
Rotational constants A, B, C (GHz): 2.51757, 1.82468, 1.34782
Dipole moment mu (Debye): 1.2251
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1026.5057
Zero-point vibrational energy (Hartree): 0.185314
Internal energy at 0 K (Hartree): -387.07356
Internal energy at 298.15 K (Hartree): -387.066081
Enthalpy at 298.15 K (Hartree): -387.065137
Free energy at 298.15 K (Hartree): -387.104824
Heat capacity at 298.15 K (cal/mol K): 31.65
Atomization energy at 0 K (kcal/mol): -2027.813531261
Atomization energy at 298.15 K (kcal/mol): -2041.7850191461
Atomization enthalpy at 298.15 K (kcal/mol): -2053.639919174
Atomization free energy at 298.15 K (kcal/mol): -1884.8061126881