Molecule SMILES: O=C1CC2N=CN3C2C13
Rotational constants A, B, C (GHz): 3.07354, 1.86314, 1.6205
Dipole moment mu (Debye): 2.5666
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 849.2007
Zero-point vibrational energy (Hartree): 0.115315
Internal energy at 0 K (Hartree): -416.808425
Internal energy at 298.15 K (Hartree): -416.802262
Enthalpy at 298.15 K (Hartree): -416.801318
Free energy at 298.15 K (Hartree): -416.838969
Heat capacity at 298.15 K (cal/mol K): 24.891
Atomization energy at 0 K (kcal/mol): -1564.915829686
Atomization energy at 298.15 K (kcal/mol): -1574.3805479331
Atomization enthalpy at 298.15 K (kcal/mol): -1582.677471931
Atomization free energy at 298.15 K (kcal/mol): -1460.9532761111