Molecule SMILES: CC1NC11CNC(=O)C1
Rotational constants A, B, C (GHz): 4.16328, 1.03095, 0.93009
Dipole moment mu (Debye): 3.2941
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1290.1902
Zero-point vibrational energy (Hartree): 0.160553
Internal energy at 0 K (Hartree): -419.233946
Internal energy at 298.15 K (Hartree): -419.225368
Enthalpy at 298.15 K (Hartree): -419.224423
Free energy at 298.15 K (Hartree): -419.267486
Heat capacity at 298.15 K (cal/mol K): 32.408
Atomization energy at 0 K (kcal/mol): -1831.248847047
Atomization energy at 298.15 K (kcal/mol): -1842.752342035
Atomization enthalpy at 298.15 K (kcal/mol): -1853.420622544
Atomization free energy at 298.15 K (kcal/mol): -1702.424386892