Molecule SMILES: COCCC1C(C)N1C
Rotational constants A, B, C (GHz): 3.2854, 0.71411, 0.66584
Dipole moment mu (Debye): 1.4772
Isotropic polarizability alpha (Bohr^3): 87.32
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1828.5528
Zero-point vibrational energy (Hartree): 0.214896
Internal energy at 0 K (Hartree): -405.504826
Internal energy at 298.15 K (Hartree): -405.49356
Enthalpy at 298.15 K (Hartree): -405.492616
Free energy at 298.15 K (Hartree): -405.542202
Heat capacity at 298.15 K (cal/mol K): 39.547
Atomization energy at 0 K (kcal/mol): -2149.147416483
Atomization energy at 298.15 K (kcal/mol): -2163.4075585081
Atomization enthalpy at 298.15 K (kcal/mol): -2177.041446551
Atomization free energy at 298.15 K (kcal/mol): -1989.6107833411