Molecule SMILES: O=C1NC2C3CCC12N3
Rotational constants A, B, C (GHz): 3.5858, 1.43976, 1.41685
Dipole moment mu (Debye): 3.3245
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 966.4497
Zero-point vibrational energy (Hartree): 0.138456
Internal energy at 0 K (Hartree): -417.90697
Internal energy at 298.15 K (Hartree): -417.900206
Enthalpy at 298.15 K (Hartree): -417.899261
Free energy at 298.15 K (Hartree): -417.937928
Heat capacity at 298.15 K (cal/mol K): 27.806
Atomization energy at 0 K (kcal/mol): -1626.411084177
Atomization energy at 298.15 K (kcal/mol): -1637.275775003
Atomization enthalpy at 298.15 K (kcal/mol): -1646.758063502
Atomization free energy at 298.15 K (kcal/mol): -1509.337357556