Molecule SMILES: CC(O)C1(C)NCC1=O
Rotational constants A, B, C (GHz): 2.29833, 1.39487, 1.16127
Dipole moment mu (Debye): 3.7408
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1170.4123
Zero-point vibrational energy (Hartree): 0.168153
Internal energy at 0 K (Hartree): -440.277887
Internal energy at 298.15 K (Hartree): -440.267807
Enthalpy at 298.15 K (Hartree): -440.266863
Free energy at 298.15 K (Hartree): -440.31281
Heat capacity at 298.15 K (cal/mol K): 37.028
Atomization energy at 0 K (kcal/mol): -1870.7505385971
Atomization energy at 298.15 K (kcal/mol): -1882.2000678111
Atomization enthalpy at 298.15 K (kcal/mol): -1893.461971834
Atomization free energy at 298.15 K (kcal/mol): -1736.1605257501