Molecule SMILES: CCN=C1NC2CC12O
Rotational constants A, B, C (GHz): 3.35733, 1.13221, 0.9246
Dipole moment mu (Debye): 2.331
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1303.3777
Zero-point vibrational energy (Hartree): 0.158026
Internal energy at 0 K (Hartree): -419.154863
Internal energy at 298.15 K (Hartree): -419.145688
Enthalpy at 298.15 K (Hartree): -419.144744
Free energy at 298.15 K (Hartree): -419.189242
Heat capacity at 298.15 K (cal/mol K): 34.44
Atomization energy at 0 K (kcal/mol): -1781.6235528
Atomization energy at 298.15 K (kcal/mol): -1792.752424915
Atomization enthalpy at 298.15 K (kcal/mol): -1803.421332933
Atomization free energy at 298.15 K (kcal/mol): -1653.325572696