Molecule SMILES: CCC1OC(=N)CC1=O
Rotational constants A, B, C (GHz): 2.193, 1.44698, 0.92015
Dipole moment mu (Debye): 1.7775
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1265.9025
Zero-point vibrational energy (Hartree): 0.146589
Internal energy at 0 K (Hartree): -439.13204
Internal energy at 298.15 K (Hartree): -439.123137
Enthalpy at 298.15 K (Hartree): -439.122193
Free energy at 298.15 K (Hartree): -439.166678
Heat capacity at 298.15 K (cal/mol K): 32.296
Atomization energy at 0 K (kcal/mol): -1779.5728533881
Atomization energy at 298.15 K (kcal/mol): -1789.983855207
Atomization enthalpy at 298.15 K (kcal/mol): -1800.05976722
Atomization free energy at 298.15 K (kcal/mol): -1658.174962248