Molecule SMILES: CNC(=O)C(=N)N1CC1
Rotational constants A, B, C (GHz): 3.72058, 1.06082, 0.85246
Dipole moment mu (Debye): 1.8576
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1356.6681
Zero-point vibrational energy (Hartree): 0.147594
Internal energy at 0 K (Hartree): -435.273462
Internal energy at 298.15 K (Hartree): -435.263975
Enthalpy at 298.15 K (Hartree): -435.263031
Free energy at 298.15 K (Hartree): -435.308684
Heat capacity at 298.15 K (cal/mol K): 33.256
Atomization energy at 0 K (kcal/mol): -1707.441321347
Atomization energy at 298.15 K (kcal/mol): -1717.485230401
Atomization enthalpy at 298.15 K (kcal/mol): -1727.561142414
Atomization free energy at 298.15 K (kcal/mol): -1586.049705297