Molecule SMILES: Cn1cnc(c1N)CO
Rotational constants A, B, C (GHz): 2.99638, 1.32307, 0.95141
Dipole moment mu (Debye): 4.0347
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.1869
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1220.253
Zero-point vibrational energy (Hartree): 0.149169
Internal energy at 0 K (Hartree): -435.294569
Internal energy at 298.15 K (Hartree): -435.2854
Enthalpy at 298.15 K (Hartree): -435.284456
Free energy at 298.15 K (Hartree): -435.328516
Heat capacity at 298.15 K (cal/mol K): 33.434
Atomization energy at 0 K (kcal/mol): -1720.68615381
Atomization energy at 298.15 K (kcal/mol): -1730.929610726
Atomization enthalpy at 298.15 K (kcal/mol): -1741.005522739
Atomization free energy at 298.15 K (kcal/mol): -1598.494463785