Molecule SMILES: N#CC1OCC2(CC2)O1
Rotational constants A, B, C (GHz): 2.85769, 1.46139, 1.21195
Dipole moment mu (Debye): 3.7154
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1046.0393
Zero-point vibrational energy (Hartree): 0.124268
Internal energy at 0 K (Hartree): -437.87115
Internal energy at 298.15 K (Hartree): -437.863238
Enthalpy at 298.15 K (Hartree): -437.862294
Free energy at 298.15 K (Hartree): -437.90433
Heat capacity at 298.15 K (cal/mol K): 29.166
Atomization energy at 0 K (kcal/mol): -1616.204650292
Atomization energy at 298.15 K (kcal/mol): -1625.460408042
Atomization enthalpy at 298.15 K (kcal/mol): -1634.350328045
Atomization free energy at 298.15 K (kcal/mol): -1507.262812802