Molecule SMILES: CCn1cnc(c1N)O
Rotational constants A, B, C (GHz): 3.00874, 1.27862, 0.97492
Dipole moment mu (Debye): 2.1588
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1221.7342
Zero-point vibrational energy (Hartree): 0.148766
Internal energy at 0 K (Hartree): -435.303498
Internal energy at 298.15 K (Hartree): -435.294215
Enthalpy at 298.15 K (Hartree): -435.293271
Free energy at 298.15 K (Hartree): -435.337888
Heat capacity at 298.15 K (cal/mol K): 33.784
Atomization energy at 0 K (kcal/mol): -1726.289181671
Atomization energy at 298.15 K (kcal/mol): -1736.461102561
Atomization enthalpy at 298.15 K (kcal/mol): -1746.537014574
Atomization free energy at 298.15 K (kcal/mol): -1604.375478133