Molecule SMILES: CCC1CCC2OC2C1
Rotational constants A, B, C (GHz): 3.43177, 1.05414, 0.8926
Dipole moment mu (Debye): 1.7912
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 1390.1584
Zero-point vibrational energy (Hartree): 0.207472
Internal energy at 0 K (Hartree): -388.300624
Internal energy at 298.15 K (Hartree): -388.291821
Enthalpy at 298.15 K (Hartree): -388.290877
Free energy at 298.15 K (Hartree): -388.334165
Heat capacity at 298.15 K (cal/mol K): 34.337
Atomization energy at 0 K (kcal/mol): -2169.9556149231
Atomization energy at 298.15 K (kcal/mol): -2184.8733863801
Atomization enthalpy at 298.15 K (kcal/mol): -2197.914278418
Atomization free energy at 298.15 K (kcal/mol): -2015.0060725711