Molecule SMILES: N=CN1CCNC1=O
Rotational constants A, B, C (GHz): 3.7299, 1.9218, 1.298
Dipole moment mu (Debye): 5.8017
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 899.6071
Zero-point vibrational energy (Hartree): 0.121499
Internal energy at 0 K (Hartree): -396.023739
Internal energy at 298.15 K (Hartree): -396.016397
Enthalpy at 298.15 K (Hartree): -396.015453
Free energy at 298.15 K (Hartree): -396.055768
Heat capacity at 298.15 K (cal/mol K): 26.2
Atomization energy at 0 K (kcal/mol): -1454.928562202
Atomization energy at 298.15 K (kcal/mol): -1463.65219232
Atomization enthalpy at 298.15 K (kcal/mol): -1471.949743827
Atomization free energy at 298.15 K (kcal/mol): -1354.031390092