Molecule SMILES: CC1(O)C2NC2C11CN1
Rotational constants A, B, C (GHz): 2.12974, 1.87055, 1.42874
Dipole moment mu (Debye): 2.2639
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1009.9409
Zero-point vibrational energy (Hartree): 0.158697
Internal energy at 0 K (Hartree): -419.125763
Internal energy at 298.15 K (Hartree): -419.117296
Enthalpy at 298.15 K (Hartree): -419.116351
Free energy at 298.15 K (Hartree): -419.158129
Heat capacity at 298.15 K (cal/mol K): 33.582
Atomization energy at 0 K (kcal/mol): -1763.3630409
Atomization energy at 298.15 K (kcal/mol): -1774.936189387
Atomization enthalpy at 298.15 K (kcal/mol): -1785.604469896
Atomization free energy at 298.15 K (kcal/mol): -1633.801885179