Molecule SMILES: CNC1C(=O)CCC1=O
Rotational constants A, B, C (GHz): 2.18947, 1.56419, 0.98834
Dipole moment mu (Debye): 2.4697
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1201.0006
Zero-point vibrational energy (Hartree): 0.146378
Internal energy at 0 K (Hartree): -439.116668
Internal energy at 298.15 K (Hartree): -439.107472
Enthalpy at 298.15 K (Hartree): -439.106528
Free energy at 298.15 K (Hartree): -439.151689
Heat capacity at 298.15 K (cal/mol K): 32.806
Atomization energy at 0 K (kcal/mol): -1769.92678504
Atomization energy at 298.15 K (kcal/mol): -1780.153926722
Atomization enthalpy at 298.15 K (kcal/mol): -1790.229838735
Atomization free energy at 298.15 K (kcal/mol): -1648.769229847