Molecule SMILES: C1OC1C1C=CC2CN12
Rotational constants A, B, C (GHz): 3.57941, 1.33386, 1.1868
Dipole moment mu (Debye): 2.0427
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1071.9306
Zero-point vibrational energy (Hartree): 0.148841
Internal energy at 0 K (Hartree): -401.893601
Internal energy at 298.15 K (Hartree): -401.88624
Enthalpy at 298.15 K (Hartree): -401.885295
Free energy at 298.15 K (Hartree): -401.925621
Heat capacity at 298.15 K (cal/mol K): 28.857
Atomization energy at 0 K (kcal/mol): -1766.6260877001
Atomization energy at 298.15 K (kcal/mol): -1778.005335906
Atomization enthalpy at 298.15 K (kcal/mol): -1788.08062041
Atomization free energy at 298.15 K (kcal/mol): -1643.8414016701