Molecule SMILES: O=C1NC2CN3C2CC13
Rotational constants A, B, C (GHz): 2.95435, 1.90318, 1.62291
Dipole moment mu (Debye): 3.6299
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 874.2043
Zero-point vibrational energy (Hartree): 0.139953
Internal energy at 0 K (Hartree): -417.989812
Internal energy at 298.15 K (Hartree): -417.983533
Enthalpy at 298.15 K (Hartree): -417.982589
Free energy at 298.15 K (Hartree): -418.020208
Heat capacity at 298.15 K (cal/mol K): 26.416
Atomization energy at 0 K (kcal/mol): -1678.395184755
Atomization energy at 298.15 K (kcal/mol): -1689.5642174461
Atomization enthalpy at 298.15 K (kcal/mol): -1699.047133454
Atomization free energy at 298.15 K (kcal/mol): -1560.9687980761