Molecule SMILES: CCC1OCCC1(C)C
Rotational constants A, B, C (GHz): 2.1432, 1.35902, 1.05689
Dipole moment mu (Debye): 1.3566
Isotropic polarizability alpha (Bohr^3): 88.35
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1322.792
Zero-point vibrational energy (Hartree): 0.228227
Internal energy at 0 K (Hartree): -389.514464
Internal energy at 298.15 K (Hartree): -389.504057
Enthalpy at 298.15 K (Hartree): -389.503113
Free energy at 298.15 K (Hartree): -389.549755
Heat capacity at 298.15 K (cal/mol K): 39.134
Atomization energy at 0 K (kcal/mol): -2303.799519569
Atomization energy at 298.15 K (kcal/mol): -2319.487872078
Atomization enthalpy at 298.15 K (kcal/mol): -2333.714756126
Atomization free energy at 298.15 K (kcal/mol): -2136.577156195