Molecule SMILES: O=C1NC2C3CC2C3N1
Rotational constants A, B, C (GHz): 4.52051, 1.41786, 1.24049
Dipole moment mu (Debye): 3.9071
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 997.2289
Zero-point vibrational energy (Hartree): 0.139668
Internal energy at 0 K (Hartree): -418.013201
Internal energy at 298.15 K (Hartree): -418.006382
Enthalpy at 298.15 K (Hartree): -418.005438
Free energy at 298.15 K (Hartree): -418.044346
Heat capacity at 298.15 K (cal/mol K): 27.782
Atomization energy at 0 K (kcal/mol): -1693.071992756
Atomization energy at 298.15 K (kcal/mol): -1703.902170587
Atomization enthalpy at 298.15 K (kcal/mol): -1713.385086595
Atomization free energy at 298.15 K (kcal/mol): -1576.1156103181