Molecule SMILES: CCCC1(C)OCC1C
Rotational constants A, B, C (GHz): 2.32763, 1.02102, 0.9389
Dipole moment mu (Debye): 1.6174
Isotropic polarizability alpha (Bohr^3): 88.94
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1491.4433
Zero-point vibrational energy (Hartree): 0.227044
Internal energy at 0 K (Hartree): -389.491683
Internal energy at 298.15 K (Hartree): -389.480844
Enthalpy at 298.15 K (Hartree): -389.479899
Free energy at 298.15 K (Hartree): -389.527662
Heat capacity at 298.15 K (cal/mol K): 40.024
Atomization energy at 0 K (kcal/mol): -2289.5042370401
Atomization energy at 298.15 K (kcal/mol): -2304.9215056611
Atomization enthalpy at 298.15 K (kcal/mol): -2319.1477622
Atomization free energy at 298.15 K (kcal/mol): -2122.7135998581