Molecule SMILES: CCC1CCC(C)O1
Rotational constants A, B, C (GHz): 3.5811, 1.36031, 1.06384
Dipole moment mu (Debye): 1.182
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1200.6026
Zero-point vibrational energy (Hartree): 0.200625
Internal energy at 0 K (Hartree): -350.231253
Internal energy at 298.15 K (Hartree): -350.222254
Enthalpy at 298.15 K (Hartree): -350.22131
Free energy at 298.15 K (Hartree): -350.265407
Heat capacity at 298.15 K (cal/mol K): 33.187
Atomization energy at 0 K (kcal/mol): -2030.272739032
Atomization energy at 298.15 K (kcal/mol): -2044.1783384721
Atomization enthalpy at 298.15 K (kcal/mol): -2056.626862014
Atomization free energy at 298.15 K (kcal/mol): -1884.834978102