Molecule SMILES: N=C1OC2CC3NC3C12
Rotational constants A, B, C (GHz): 3.11304, 1.71575, 1.38049
Dipole moment mu (Debye): 3.8398
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 950.1849
Zero-point vibrational energy (Hartree): 0.139046
Internal energy at 0 K (Hartree): -417.98933
Internal energy at 298.15 K (Hartree): -417.982592
Enthalpy at 298.15 K (Hartree): -417.981647
Free energy at 298.15 K (Hartree): -418.020449
Heat capacity at 298.15 K (cal/mol K): 27.252
Atomization energy at 0 K (kcal/mol): -1678.092725417
Atomization energy at 298.15 K (kcal/mol): -1688.973731477
Atomization enthalpy at 298.15 K (kcal/mol): -1698.456019976
Atomization free energy at 298.15 K (kcal/mol): -1561.120027745