Molecule SMILES: O=C1CN=C2CC3C1N23
Rotational constants A, B, C (GHz): 3.23032, 1.82164, 1.44039
Dipole moment mu (Debye): 2.5802
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 889.906
Zero-point vibrational energy (Hartree): 0.114375
Internal energy at 0 K (Hartree): -416.750323
Internal energy at 298.15 K (Hartree): -416.743937
Enthalpy at 298.15 K (Hartree): -416.742992
Free energy at 298.15 K (Hartree): -416.781001
Heat capacity at 298.15 K (cal/mol K): 25.712
Atomization energy at 0 K (kcal/mol): -1528.456301768
Atomization energy at 298.15 K (kcal/mol): -1537.7810855081
Atomization enthalpy at 298.15 K (kcal/mol): -1546.077381997
Atomization free energy at 298.15 K (kcal/mol): -1424.577834399