Molecule SMILES: CCC1(C)NCC1=O
Rotational constants A, B, C (GHz): 3.04916, 1.57013, 1.4517
Dipole moment mu (Debye): 2.4268
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 993.8249
Zero-point vibrational energy (Hartree): 0.163927
Internal energy at 0 K (Hartree): -365.065602
Internal energy at 298.15 K (Hartree): -365.056705
Enthalpy at 298.15 K (Hartree): -365.055761
Free energy at 298.15 K (Hartree): -365.098989
Heat capacity at 298.15 K (cal/mol K): 32.538
Atomization energy at 0 K (kcal/mol): -1778.063694243
Atomization energy at 298.15 K (kcal/mol): -1789.3670138601
Atomization enthalpy at 298.15 K (kcal/mol): -1800.036549387
Atomization free energy at 298.15 K (kcal/mol): -1651.8929696491