Molecule SMILES: CCC1OC(=O)C1(C)N
Rotational constants A, B, C (GHz): 2.43927, 1.23498, 1.02549
Dipole moment mu (Debye): 4.3163
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1276.1261
Zero-point vibrational energy (Hartree): 0.16947
Internal energy at 0 K (Hartree): -440.315827
Internal energy at 298.15 K (Hartree): -440.305824
Enthalpy at 298.15 K (Hartree): -440.30488
Free energy at 298.15 K (Hartree): -440.350703
Heat capacity at 298.15 K (cal/mol K): 36.304
Atomization energy at 0 K (kcal/mol): -1894.5582300571
Atomization energy at 298.15 K (kcal/mol): -1906.056077464
Atomization enthalpy at 298.15 K (kcal/mol): -1917.3179814871
Atomization free energy at 298.15 K (kcal/mol): -1759.938724287