Molecule SMILES: CCC1(CN(C1)C=O)O
Rotational constants A, B, C (GHz): 3.69538, 0.88192, 0.84072
Dipole moment mu (Debye): 5.2277
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1449.3811
Zero-point vibrational energy (Hartree): 0.169012
Internal energy at 0 K (Hartree): -440.297129
Internal energy at 298.15 K (Hartree): -440.287164
Enthalpy at 298.15 K (Hartree): -440.28622
Free energy at 298.15 K (Hartree): -440.333629
Heat capacity at 298.15 K (cal/mol K): 35.499
Atomization energy at 0 K (kcal/mol): -1882.825066775
Atomization energy at 298.15 K (kcal/mol): -1894.346759524
Atomization enthalpy at 298.15 K (kcal/mol): -1905.608663547
Atomization free energy at 298.15 K (kcal/mol): -1749.224635621