Molecule SMILES: N#CC12CC3CC1C2O3
Rotational constants A, B, C (GHz): 3.86006, 1.38131, 1.3603
Dipole moment mu (Debye): 4.1378
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 971.7393
Zero-point vibrational energy (Hartree): 0.127562
Internal energy at 0 K (Hartree): -400.765992
Internal energy at 298.15 K (Hartree): -400.759562
Enthalpy at 298.15 K (Hartree): -400.758618
Free energy at 298.15 K (Hartree): -400.796763
Heat capacity at 298.15 K (cal/mol K): 26.198
Atomization energy at 0 K (kcal/mol): -1686.892911633
Atomization energy at 298.15 K (kcal/mol): -1697.0792652301
Atomization enthalpy at 298.15 K (kcal/mol): -1705.969185233
Atomization free energy at 298.15 K (kcal/mol): -1576.695428634