Molecule SMILES: CC1(O)CN=C2NCC12
Rotational constants A, B, C (GHz): 2.74964, 1.54922, 1.28456
Dipole moment mu (Debye): 2.5364
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1045.4766
Zero-point vibrational energy (Hartree): 0.160191
Internal energy at 0 K (Hartree): -419.183531
Internal energy at 298.15 K (Hartree): -419.175365
Enthalpy at 298.15 K (Hartree): -419.174421
Free energy at 298.15 K (Hartree): -419.215652
Heat capacity at 298.15 K (cal/mol K): 32.526
Atomization energy at 0 K (kcal/mol): -1799.6129808121
Atomization energy at 298.15 K (kcal/mol): -1811.3750095081
Atomization enthalpy at 298.15 K (kcal/mol): -1822.043917526
Atomization free energy at 298.15 K (kcal/mol): -1669.898085386