Molecule SMILES: O=C1C=CC2C3CC12N3
Rotational constants A, B, C (GHz): 3.00237, 1.81163, 1.38265
Dipole moment mu (Debye): 4.0071
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 926.0879
Zero-point vibrational energy (Hartree): 0.126453
Internal energy at 0 K (Hartree): -400.664566
Internal energy at 298.15 K (Hartree): -400.658136
Enthalpy at 298.15 K (Hartree): -400.657192
Free energy at 298.15 K (Hartree): -400.69521
Heat capacity at 298.15 K (cal/mol K): 26.404
Atomization energy at 0 K (kcal/mol): -1623.247183799
Atomization energy at 298.15 K (kcal/mol): -1633.4335373961
Atomization enthalpy at 298.15 K (kcal/mol): -1642.323457399
Atomization free energy at 298.15 K (kcal/mol): -1512.9700071571