Molecule SMILES: CCC1OC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.35339, 1.46628, 0.95271
Dipole moment mu (Debye): 2.8778
Isotropic polarizability alpha (Bohr^3): 67.0
HOMO energy (Hartree): -0.2958
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1202.6517
Zero-point vibrational energy (Hartree): 0.124281
Internal energy at 0 K (Hartree): -475.093359
Internal energy at 298.15 K (Hartree): -475.085099
Enthalpy at 298.15 K (Hartree): -475.084155
Free energy at 298.15 K (Hartree): -475.126931
Heat capacity at 298.15 K (cal/mol K): 29.783
Atomization energy at 0 K (kcal/mol): -1618.9669449101
Atomization energy at 298.15 K (kcal/mol): -1628.0037020191
Atomization enthalpy at 298.15 K (kcal/mol): -1636.8936220221
Atomization free energy at 298.15 K (kcal/mol): -1510.0150672761