Molecule SMILES: O=C1NC2CC2N2CC12
Rotational constants A, B, C (GHz): 2.81612, 1.809, 1.27814
Dipole moment mu (Debye): 3.5041
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 975.8555
Zero-point vibrational energy (Hartree): 0.138753
Internal energy at 0 K (Hartree): -417.99604
Internal energy at 298.15 K (Hartree): -417.989017
Enthalpy at 298.15 K (Hartree): -417.988073
Free energy at 298.15 K (Hartree): -418.027463
Heat capacity at 298.15 K (cal/mol K): 28.323
Atomization energy at 0 K (kcal/mol): -1682.303310807
Atomization energy at 298.15 K (kcal/mol): -1693.005476802
Atomization enthalpy at 298.15 K (kcal/mol): -1702.48839281
Atomization free energy at 298.15 K (kcal/mol): -1565.5213758711