Molecule SMILES: CCC1OC(=O)NC1C
Rotational constants A, B, C (GHz): 2.36752, 1.34101, 0.95635
Dipole moment mu (Debye): 4.9401
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1281.8806
Zero-point vibrational energy (Hartree): 0.171621
Internal energy at 0 K (Hartree): -440.352803
Internal energy at 298.15 K (Hartree): -440.343718
Enthalpy at 298.15 K (Hartree): -440.342773
Free energy at 298.15 K (Hartree): -440.386705
Heat capacity at 298.15 K (cal/mol K): 33.932
Atomization energy at 0 K (kcal/mol): -1917.7610028411
Atomization energy at 298.15 K (kcal/mol): -1929.83490351
Atomization enthalpy at 298.15 K (kcal/mol): -1941.0961800241
Atomization free energy at 298.15 K (kcal/mol): -1782.530303305