Molecule SMILES: CNc1cn(nc1O)C
Rotational constants A, B, C (GHz): 2.47503, 1.34591, 0.88501
Dipole moment mu (Debye): 1.7779
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.1758
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1305.8773
Zero-point vibrational energy (Hartree): 0.148085
Internal energy at 0 K (Hartree): -435.275142
Internal energy at 298.15 K (Hartree): -435.265717
Enthalpy at 298.15 K (Hartree): -435.264773
Free energy at 298.15 K (Hartree): -435.309583
Heat capacity at 298.15 K (cal/mol K): 33.9
Atomization energy at 0 K (kcal/mol): -1708.495536467
Atomization energy at 298.15 K (kcal/mol): -1718.578351079
Atomization enthalpy at 298.15 K (kcal/mol): -1728.654263092
Atomization free energy at 298.15 K (kcal/mol): -1586.613835888