Molecule SMILES: CC(C)C1CCC11CO1
Rotational constants A, B, C (GHz): 2.39198, 1.33865, 0.96463
Dipole moment mu (Debye): 1.7811
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1314.7348
Zero-point vibrational energy (Hartree): 0.204605
Internal energy at 0 K (Hartree): -388.268622
Internal energy at 298.15 K (Hartree): -388.259033
Enthalpy at 298.15 K (Hartree): -388.258089
Free energy at 298.15 K (Hartree): -388.302712
Heat capacity at 298.15 K (cal/mol K): 36.755
Atomization energy at 0 K (kcal/mol): -2149.8740719051
Atomization energy at 298.15 K (kcal/mol): -2164.2986212881
Atomization enthalpy at 298.15 K (kcal/mol): -2177.339513326
Atomization free energy at 298.15 K (kcal/mol): -1995.2690319941