Molecule SMILES: CC1CN(C(N)=O)C1=N
Rotational constants A, B, C (GHz): 3.04556, 1.21209, 0.9205
Dipole moment mu (Debye): 1.4846
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1267.1801
Zero-point vibrational energy (Hartree): 0.148237
Internal energy at 0 K (Hartree): -435.310495
Internal energy at 298.15 K (Hartree): -435.301342
Enthalpy at 298.15 K (Hartree): -435.300398
Free energy at 298.15 K (Hartree): -435.344808
Heat capacity at 298.15 K (cal/mol K): 33.444
Atomization energy at 0 K (kcal/mol): -1730.679862144
Atomization energy at 298.15 K (kcal/mol): -1740.933359204
Atomization enthalpy at 298.15 K (kcal/mol): -1751.009271217
Atomization free energy at 298.15 K (kcal/mol): -1608.717840413