Molecule SMILES: CCC1OCCC11CC1
Rotational constants A, B, C (GHz): 2.3361, 1.39924, 1.02255
Dipole moment mu (Debye): 1.4602
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 1282.1827
Zero-point vibrational energy (Hartree): 0.206258
Internal energy at 0 K (Hartree): -388.290501
Internal energy at 298.15 K (Hartree): -388.281282
Enthalpy at 298.15 K (Hartree): -388.280338
Free energy at 298.15 K (Hartree): -388.324931
Heat capacity at 298.15 K (cal/mol K): 35.258
Atomization energy at 0 K (kcal/mol): -2163.6033413161
Atomization energy at 298.15 K (kcal/mol): -2178.260069029
Atomization enthalpy at 298.15 K (kcal/mol): -2191.300961067
Atomization free energy at 298.15 K (kcal/mol): -2009.211654465