Molecule SMILES: C1C2C3C1CN23
Rotational constants A, B, C (GHz): 6.1754, 5.44278, 4.33078
Dipole moment mu (Debye): 1.7558
Isotropic polarizability alpha (Bohr^3): 52.12
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0934
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 400.0483
Zero-point vibrational energy (Hartree): 0.110586
Internal energy at 0 K (Hartree): -249.280474
Internal energy at 298.15 K (Hartree): -249.276201
Enthalpy at 298.15 K (Hartree): -249.275257
Free energy at 298.15 K (Hartree): -249.307696
Heat capacity at 298.15 K (cal/mol K): 17.203
Atomization energy at 0 K (kcal/mol): -1230.446002578
Atomization energy at 298.15 K (kcal/mol): -1239.318979838
Atomization enthalpy at 298.15 K (kcal/mol): -1246.431794353
Atomization free energy at 298.15 K (kcal/mol): -1145.658869025