Molecule SMILES: COCCC(C)N1CC1
Rotational constants A, B, C (GHz): 2.84767, 0.80948, 0.65744
Dipole moment mu (Debye): 1.6846
Isotropic polarizability alpha (Bohr^3): 87.46
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1778.4597
Zero-point vibrational energy (Hartree): 0.215396
Internal energy at 0 K (Hartree): -405.507536
Internal energy at 298.15 K (Hartree): -405.496752
Enthalpy at 298.15 K (Hartree): -405.495808
Free energy at 298.15 K (Hartree): -405.54404
Heat capacity at 298.15 K (cal/mol K): 38.707
Atomization energy at 0 K (kcal/mol): -2150.8479658731
Atomization energy at 298.15 K (kcal/mol): -2165.4105672361
Atomization enthalpy at 298.15 K (kcal/mol): -2179.044455279
Atomization free energy at 298.15 K (kcal/mol): -1990.7641448831