Molecule SMILES: N#CCC12OC3CC1C23
Rotational constants A, B, C (GHz): 3.92904, 1.1758, 1.14717
Dipole moment mu (Debye): 4.9544
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1098.9825
Zero-point vibrational energy (Hartree): 0.124672
Internal energy at 0 K (Hartree): -400.69264
Internal energy at 298.15 K (Hartree): -400.685337
Enthalpy at 298.15 K (Hartree): -400.684393
Free energy at 298.15 K (Hartree): -400.724991
Heat capacity at 298.15 K (cal/mol K): 27.982
Atomization energy at 0 K (kcal/mol): -1640.863871465
Atomization energy at 298.15 K (kcal/mol): -1650.502409705
Atomization enthalpy at 298.15 K (kcal/mol): -1659.392329708
Atomization free energy at 298.15 K (kcal/mol): -1531.657852686