Molecule SMILES: Cc1nc(n(n1)C)CO
Rotational constants A, B, C (GHz): 3.16747, 1.20152, 0.92463
Dipole moment mu (Debye): 1.3659
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1278.0965
Zero-point vibrational energy (Hartree): 0.148195
Internal energy at 0 K (Hartree): -435.300527
Internal energy at 298.15 K (Hartree): -435.291169
Enthalpy at 298.15 K (Hartree): -435.290225
Free energy at 298.15 K (Hartree): -435.335079
Heat capacity at 298.15 K (cal/mol K): 32.908
Atomization energy at 0 K (kcal/mol): -1724.424852432
Atomization energy at 298.15 K (kcal/mol): -1734.549710147
Atomization enthalpy at 298.15 K (kcal/mol): -1744.62562216
Atomization free energy at 298.15 K (kcal/mol): -1602.612805352