Molecule SMILES: N#CC1CC2OCC12
Rotational constants A, B, C (GHz): 3.9569, 1.77625, 1.51869
Dipole moment mu (Debye): 4.1048
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 841.8859
Zero-point vibrational energy (Hartree): 0.120225
Internal energy at 0 K (Hartree): -362.638208
Internal energy at 298.15 K (Hartree): -362.63149
Enthalpy at 298.15 K (Hartree): -362.630545
Free energy at 298.15 K (Hartree): -362.669589
Heat capacity at 298.15 K (cal/mol K): 24.944
Atomization energy at 0 K (kcal/mol): -1510.555352525
Atomization energy at 298.15 K (kcal/mol): -1519.671803277
Atomization enthalpy at 298.15 K (kcal/mol): -1527.968727275
Atomization free energy at 298.15 K (kcal/mol): -1409.867768421