Molecule SMILES: c1cn(nc1O)C2CC2
Rotational constants A, B, C (GHz): 4.56862, 1.06387, 0.90492
Dipole moment mu (Debye): 2.2985
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1265.3032
Zero-point vibrational energy (Hartree): 0.137709
Internal energy at 0 K (Hartree): -418.012454
Internal energy at 298.15 K (Hartree): -418.004677
Enthalpy at 298.15 K (Hartree): -418.003733
Free energy at 298.15 K (Hartree): -418.045345
Heat capacity at 298.15 K (cal/mol K): 29.797
Atomization energy at 0 K (kcal/mol): -1692.603243533
Atomization energy at 298.15 K (kcal/mol): -1702.832267742
Atomization enthalpy at 298.15 K (kcal/mol): -1712.31518375
Atomization free energy at 298.15 K (kcal/mol): -1576.7424918091