Molecule SMILES: CCCC1C(C)OC1C
Rotational constants A, B, C (GHz): 2.29165, 1.02215, 0.80452
Dipole moment mu (Debye): 1.6484
Isotropic polarizability alpha (Bohr^3): 89.16
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1575.4664
Zero-point vibrational energy (Hartree): 0.2273
Internal energy at 0 K (Hartree): -389.491674
Internal energy at 298.15 K (Hartree): -389.48084
Enthalpy at 298.15 K (Hartree): -389.479896
Free energy at 298.15 K (Hartree): -389.528399
Heat capacity at 298.15 K (cal/mol K): 39.609
Atomization energy at 0 K (kcal/mol): -2289.4985894591
Atomization energy at 298.15 K (kcal/mol): -2304.9189956251
Atomization enthalpy at 298.15 K (kcal/mol): -2319.145879673
Atomization free energy at 298.15 K (kcal/mol): -2123.176073991