Molecule SMILES: CC(=O)N1CCNC1=N
Rotational constants A, B, C (GHz): 2.66965, 1.53992, 1.00123
Dipole moment mu (Debye): 4.3656
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1159.7113
Zero-point vibrational energy (Hartree): 0.14946
Internal energy at 0 K (Hartree): -435.324222
Internal energy at 298.15 K (Hartree): -435.315593
Enthalpy at 298.15 K (Hartree): -435.314649
Free energy at 298.15 K (Hartree): -435.357776
Heat capacity at 298.15 K (cal/mol K): 31.845
Atomization energy at 0 K (kcal/mol): -1739.2936781871
Atomization energy at 298.15 K (kcal/mol): -1749.875989963
Atomization enthalpy at 298.15 K (kcal/mol): -1759.951901976
Atomization free energy at 298.15 K (kcal/mol): -1616.855377125