Molecule SMILES: C1CN1CC(=N)NC=O
Rotational constants A, B, C (GHz): 3.93977, 0.8669, 0.77729
Dipole moment mu (Debye): 4.8648
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1471.1008
Zero-point vibrational energy (Hartree): 0.148218
Internal energy at 0 K (Hartree): -435.265049
Internal energy at 298.15 K (Hartree): -435.256137
Enthalpy at 298.15 K (Hartree): -435.255193
Free energy at 298.15 K (Hartree): -435.299703
Heat capacity at 298.15 K (cal/mol K): 31.943
Atomization energy at 0 K (kcal/mol): -1702.16208813
Atomization energy at 298.15 K (kcal/mol): -1712.5668148591
Atomization enthalpy at 298.15 K (kcal/mol): -1722.642726872
Atomization free energy at 298.15 K (kcal/mol): -1580.414046968