Molecule SMILES: CC1CN=C2C(O)CN12
Rotational constants A, B, C (GHz): 2.90402, 1.41943, 1.17757
Dipole moment mu (Debye): 2.8123
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1108.3039
Zero-point vibrational energy (Hartree): 0.160605
Internal energy at 0 K (Hartree): -419.188655
Internal energy at 298.15 K (Hartree): -419.180329
Enthalpy at 298.15 K (Hartree): -419.179385
Free energy at 298.15 K (Hartree): -419.221523
Heat capacity at 298.15 K (cal/mol K): 31.749
Atomization energy at 0 K (kcal/mol): -1802.828336928
Atomization energy at 298.15 K (kcal/mol): -1814.489964184
Atomization enthalpy at 298.15 K (kcal/mol): -1825.158872202
Atomization free energy at 298.15 K (kcal/mol): -1673.582190725