Molecule SMILES: OCC(=O)N1CCC1=N
Rotational constants A, B, C (GHz): 3.10209, 1.18139, 0.86956
Dipole moment mu (Debye): 5.3379
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1282.0257
Zero-point vibrational energy (Hartree): 0.135785
Internal energy at 0 K (Hartree): -455.169617
Internal energy at 298.15 K (Hartree): -455.160767
Enthalpy at 298.15 K (Hartree): -455.159823
Free energy at 298.15 K (Hartree): -455.203821
Heat capacity at 298.15 K (cal/mol K): 31.735
Atomization energy at 0 K (kcal/mol): -1654.5485877371
Atomization energy at 298.15 K (kcal/mol): -1664.10366728
Atomization enthalpy at 298.15 K (kcal/mol): -1673.586583288
Atomization free energy at 298.15 K (kcal/mol): -1539.255731658