Molecule SMILES: CC1OCC2NC12C#N
Rotational constants A, B, C (GHz): 2.54305, 1.57558, 1.18934
Dipole moment mu (Debye): 2.4368
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1062.1416
Zero-point vibrational energy (Hartree): 0.136977
Internal energy at 0 K (Hartree): -418.002107
Internal energy at 298.15 K (Hartree): -417.994093
Enthalpy at 298.15 K (Hartree): -417.993149
Free energy at 298.15 K (Hartree): -418.0346
Heat capacity at 298.15 K (cal/mol K): 30.285
Atomization energy at 0 K (kcal/mol): -1686.1104079101
Atomization energy at 298.15 K (kcal/mol): -1696.190712486
Atomization enthalpy at 298.15 K (kcal/mol): -1705.673628494
Atomization free energy at 298.15 K (kcal/mol): -1569.999907604