Molecule SMILES: Cc1nc(co1)N2CC2
Rotational constants A, B, C (GHz): 4.20387, 1.10619, 0.94512
Dipole moment mu (Debye): 1.0028
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1253.332
Zero-point vibrational energy (Hartree): 0.136526
Internal energy at 0 K (Hartree): -418.015273
Internal energy at 298.15 K (Hartree): -418.007144
Enthalpy at 298.15 K (Hartree): -418.0062
Free energy at 298.15 K (Hartree): -418.048787
Heat capacity at 298.15 K (cal/mol K): 29.718
Atomization energy at 0 K (kcal/mol): -1694.372191404
Atomization energy at 298.15 K (kcal/mol): -1704.380332445
Atomization enthalpy at 298.15 K (kcal/mol): -1713.863248453
Atomization free energy at 298.15 K (kcal/mol): -1578.902377787