Molecule SMILES: Cc1cn(c(c1N)O)C
Rotational constants A, B, C (GHz): 2.38784, 1.5392, 0.95186
Dipole moment mu (Debye): 0.4223
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.1705
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1240.5237
Zero-point vibrational energy (Hartree): 0.15898
Internal energy at 0 K (Hartree): -419.239212
Internal energy at 298.15 K (Hartree): -419.22919
Enthalpy at 298.15 K (Hartree): -419.228245
Free energy at 298.15 K (Hartree): -419.274063
Heat capacity at 298.15 K (cal/mol K): 36.152
Atomization energy at 0 K (kcal/mol): -1834.553309441
Atomization energy at 298.15 K (kcal/mol): -1845.1506814331
Atomization enthalpy at 298.15 K (kcal/mol): -1855.818961942
Atomization free energy at 298.15 K (kcal/mol): -1706.5515135851