Molecule SMILES: C(C1CO1)C1=CN=CN1
Rotational constants A, B, C (GHz): 4.99841, 0.99457, 0.86706
Dipole moment mu (Debye): 4.0614
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1298.0526
Zero-point vibrational energy (Hartree): 0.13833
Internal energy at 0 K (Hartree): -418.023725
Internal energy at 298.15 K (Hartree): -418.016033
Enthalpy at 298.15 K (Hartree): -418.015089
Free energy at 298.15 K (Hartree): -418.056694
Heat capacity at 298.15 K (cal/mol K): 28.611
Atomization energy at 0 K (kcal/mol): -1699.6758974721
Atomization energy at 298.15 K (kcal/mol): -1709.958259946
Atomization enthalpy at 298.15 K (kcal/mol): -1719.441175954
Atomization free energy at 298.15 K (kcal/mol): -1583.86409145