Molecule SMILES: CCCC1(C)OC1CC
Rotational constants A, B, C (GHz): 2.40958, 0.88595, 0.72986
Dipole moment mu (Debye): 1.5969
Isotropic polarizability alpha (Bohr^3): 90.35
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3433
Electronic spatial extent r2 (Bohr^2): 1730.0142
Zero-point vibrational energy (Hartree): 0.226105
Internal energy at 0 K (Hartree): -389.494156
Internal energy at 298.15 K (Hartree): -389.482784
Enthalpy at 298.15 K (Hartree): -389.48184
Free energy at 298.15 K (Hartree): -389.531508
Heat capacity at 298.15 K (cal/mol K): 41.036
Atomization energy at 0 K (kcal/mol): -2291.056066797
Atomization energy at 298.15 K (kcal/mol): -2306.1388731211
Atomization enthalpy at 298.15 K (kcal/mol): -2320.365757169
Atomization free energy at 298.15 K (kcal/mol): -2125.126999472