Molecule SMILES: CC1(CNC(N)=O)CN1
Rotational constants A, B, C (GHz): 3.66128, 0.81297, 0.78714
Dipole moment mu (Debye): 3.4806
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1534.6008
Zero-point vibrational energy (Hartree): 0.171239
Internal energy at 0 K (Hartree): -436.48527
Internal energy at 298.15 K (Hartree): -436.475343
Enthalpy at 298.15 K (Hartree): -436.474399
Free energy at 298.15 K (Hartree): -436.521143
Heat capacity at 298.15 K (cal/mol K): 36.467
Atomization energy at 0 K (kcal/mol): -1840.010127705
Atomization energy at 298.15 K (kcal/mol): -1851.555038287
Atomization enthalpy at 298.15 K (kcal/mol): -1862.81694231
Atomization free energy at 298.15 K (kcal/mol): -1705.656058242