Molecule SMILES: CCC1CCC1(C)CO
Rotational constants A, B, C (GHz): 2.73628, 0.96878, 0.88987
Dipole moment mu (Debye): 1.352
Isotropic polarizability alpha (Bohr^3): 88.93
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 1492.6815
Zero-point vibrational energy (Hartree): 0.227544
Internal energy at 0 K (Hartree): -389.486195
Internal energy at 298.15 K (Hartree): -389.475432
Enthalpy at 298.15 K (Hartree): -389.474488
Free energy at 298.15 K (Hartree): -389.521727
Heat capacity at 298.15 K (cal/mol K): 40.303
Atomization energy at 0 K (kcal/mol): -2286.0604676481
Atomization energy at 298.15 K (kcal/mol): -2301.5254269531
Atomization enthalpy at 298.15 K (kcal/mol): -2315.752311001
Atomization free energy at 298.15 K (kcal/mol): -2118.9893339431