Molecule SMILES: CC1(C(=O)NC(=N1)N)C
Rotational constants A, B, C (GHz): 2.52358, 1.48164, 1.17122
Dipole moment mu (Debye): 3.6903
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1113.4713
Zero-point vibrational energy (Hartree): 0.147803
Internal energy at 0 K (Hartree): -435.338194
Internal energy at 298.15 K (Hartree): -435.32909
Enthalpy at 298.15 K (Hartree): -435.328146
Free energy at 298.15 K (Hartree): -435.371415
Heat capacity at 298.15 K (cal/mol K): 34.561
Atomization energy at 0 K (kcal/mol): -1748.061233935
Atomization energy at 298.15 K (kcal/mol): -1758.345478936
Atomization enthalpy at 298.15 K (kcal/mol): -1768.421390949
Atomization free energy at 298.15 K (kcal/mol): -1625.413972376