Molecule SMILES: OC1(C#N)C2CCC1N2
Rotational constants A, B, C (GHz): 3.16157, 1.52374, 1.31254
Dipole moment mu (Debye): 2.6
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 992.4794
Zero-point vibrational energy (Hartree): 0.137897
Internal energy at 0 K (Hartree): -417.990609
Internal energy at 298.15 K (Hartree): -417.982996
Enthalpy at 298.15 K (Hartree): -417.982052
Free energy at 298.15 K (Hartree): -418.022364
Heat capacity at 298.15 K (cal/mol K): 29.985
Atomization energy at 0 K (kcal/mol): -1678.895309428
Atomization energy at 298.15 K (kcal/mol): -1689.2272451131
Atomization enthalpy at 298.15 K (kcal/mol): -1698.710161121
Atomization free energy at 298.15 K (kcal/mol): -1562.32170748