Molecule SMILES: O=CC1=NC2CC(C2)N1
Rotational constants A, B, C (GHz): 4.05235, 1.27961, 1.14231
Dipole moment mu (Debye): 2.9843
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 1079.1941
Zero-point vibrational energy (Hartree): 0.138286
Internal energy at 0 K (Hartree): -418.013557
Internal energy at 298.15 K (Hartree): -418.006275
Enthalpy at 298.15 K (Hartree): -418.005331
Free energy at 298.15 K (Hartree): -418.045331
Heat capacity at 298.15 K (cal/mol K): 28.559
Atomization energy at 0 K (kcal/mol): -1693.29538596
Atomization energy at 298.15 K (kcal/mol): -1703.8350271241
Atomization enthalpy at 298.15 K (kcal/mol): -1713.317943132
Atomization free energy at 298.15 K (kcal/mol): -1576.733706683