Molecule SMILES: CCCC1(C)CC2OC12
Rotational constants A, B, C (GHz): 2.85989, 1.02926, 0.91352
Dipole moment mu (Debye): 1.7921
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1422.9866
Zero-point vibrational energy (Hartree): 0.204281
Internal energy at 0 K (Hartree): -388.261462
Internal energy at 298.15 K (Hartree): -388.251842
Enthalpy at 298.15 K (Hartree): -388.250898
Free energy at 298.15 K (Hartree): -388.295811
Heat capacity at 298.15 K (cal/mol K): 36.769
Atomization energy at 0 K (kcal/mol): -2145.3811074651
Atomization energy at 298.15 K (kcal/mol): -2159.7862040691
Atomization enthalpy at 298.15 K (kcal/mol): -2172.827096107
Atomization free energy at 298.15 K (kcal/mol): -1990.9385923851