Molecule SMILES: O=CN1CC2NC2C1
Rotational constants A, B, C (GHz): 4.71704, 1.58983, 1.40585
Dipole moment mu (Debye): 5.1894
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 893.1939
Zero-point vibrational energy (Hartree): 0.133159
Internal energy at 0 K (Hartree): -379.926943
Internal energy at 298.15 K (Hartree): -379.920156
Enthalpy at 298.15 K (Hartree): -379.919212
Free energy at 298.15 K (Hartree): -379.958503
Heat capacity at 298.15 K (cal/mol K): 25.448
Atomization energy at 0 K (kcal/mol): -1542.792372382
Atomization energy at 298.15 K (kcal/mol): -1552.753450248
Atomization enthalpy at 298.15 K (kcal/mol): -1561.64399776
Atomization free energy at 298.15 K (kcal/mol): -1435.223524584