Molecule SMILES: C1OC2C3CC=CC12N3
Rotational constants A, B, C (GHz): 3.02836, 1.7669, 1.57167
Dipole moment mu (Debye): 1.1021
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 919.4997
Zero-point vibrational energy (Hartree): 0.149432
Internal energy at 0 K (Hartree): -401.806792
Internal energy at 298.15 K (Hartree): -401.800127
Enthalpy at 298.15 K (Hartree): -401.799182
Free energy at 298.15 K (Hartree): -401.837345
Heat capacity at 298.15 K (cal/mol K): 28.312
Atomization energy at 0 K (kcal/mol): -1712.152658919
Atomization energy at 298.15 K (kcal/mol): -1723.9686533891
Atomization enthalpy at 298.15 K (kcal/mol): -1734.043937893
Atomization free energy at 298.15 K (kcal/mol): -1588.4474171861