Molecule SMILES: CCC(C(C)O)N1CC1
Rotational constants A, B, C (GHz): 1.86217, 1.39352, 0.87303
Dipole moment mu (Debye): 1.1761
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1417.586
Zero-point vibrational energy (Hartree): 0.215527
Internal energy at 0 K (Hartree): -405.516307
Internal energy at 298.15 K (Hartree): -405.50564
Enthalpy at 298.15 K (Hartree): -405.504696
Free energy at 298.15 K (Hartree): -405.551928
Heat capacity at 298.15 K (cal/mol K): 39.849
Atomization energy at 0 K (kcal/mol): -2156.3518473121
Atomization energy at 298.15 K (kcal/mol): -2170.9878672281
Atomization enthalpy at 298.15 K (kcal/mol): -2184.6217552711
Atomization free energy at 298.15 K (kcal/mol): -1995.713935875