Molecule SMILES: CCC1(C)OCCC1C
Rotational constants A, B, C (GHz): 1.97088, 1.45037, 1.19546
Dipole moment mu (Debye): 1.5086
Isotropic polarizability alpha (Bohr^3): 88.11
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1262.1934
Zero-point vibrational energy (Hartree): 0.228182
Internal energy at 0 K (Hartree): -389.515321
Internal energy at 298.15 K (Hartree): -389.504939
Enthalpy at 298.15 K (Hartree): -389.503995
Free energy at 298.15 K (Hartree): -389.550553
Heat capacity at 298.15 K (cal/mol K): 39.305
Atomization energy at 0 K (kcal/mol): -2304.337294782
Atomization energy at 298.15 K (kcal/mol): -2320.041335016
Atomization enthalpy at 298.15 K (kcal/mol): -2334.268219064
Atomization free energy at 298.15 K (kcal/mol): -2137.077908377