Molecule SMILES: O=C1CNCC2NC12
Rotational constants A, B, C (GHz): 3.10573, 2.29686, 1.54557
Dipole moment mu (Debye): 3.3414
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 823.2157
Zero-point vibrational energy (Hartree): 0.133703
Internal energy at 0 K (Hartree): -379.90694
Internal energy at 298.15 K (Hartree): -379.90027
Enthalpy at 298.15 K (Hartree): -379.899325
Free energy at 298.15 K (Hartree): -379.937811
Heat capacity at 298.15 K (cal/mol K): 25.875
Atomization energy at 0 K (kcal/mol): -1530.240309855
Atomization energy at 298.15 K (kcal/mol): -1540.274806274
Atomization enthalpy at 298.15 K (kcal/mol): -1549.164726277
Atomization free energy at 298.15 K (kcal/mol): -1422.239108356