Molecule SMILES: N#CC1(C#N)C2CC1O2
Rotational constants A, B, C (GHz): 2.19506, 2.0164, 1.18443
Dipole moment mu (Debye): 4.3629
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.293
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 976.4552
Zero-point vibrational energy (Hartree): 0.088806
Internal energy at 0 K (Hartree): -415.544718
Internal energy at 298.15 K (Hartree): -415.537409
Enthalpy at 298.15 K (Hartree): -415.536465
Free energy at 298.15 K (Hartree): -415.576592
Heat capacity at 298.15 K (cal/mol K): 27.185
Atomization energy at 0 K (kcal/mol): -1399.779933737
Atomization energy at 298.15 K (kcal/mol): -1406.7484211821
Atomization enthalpy at 298.15 K (kcal/mol): -1413.85935317
Atomization free energy at 298.15 K (kcal/mol): -1310.022928904