Molecule SMILES: Cn1cnc2c1noc2
Rotational constants A, B, C (GHz): 3.39825, 1.73531, 1.1571
Dipole moment mu (Debye): 3.1321
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 978.8758
Zero-point vibrational energy (Hartree): 0.103637
Internal energy at 0 K (Hartree): -432.860327
Internal energy at 298.15 K (Hartree): -432.853458
Enthalpy at 298.15 K (Hartree): -432.852513
Free energy at 298.15 K (Hartree): -432.89199
Heat capacity at 298.15 K (cal/mol K): 25.459
Atomization energy at 0 K (kcal/mol): -1448.88063046
Atomization energy at 298.15 K (kcal/mol): -1457.0131471
Atomization enthalpy at 298.15 K (kcal/mol): -1464.716447584
Atomization free energy at 298.15 K (kcal/mol): -1351.997633423