Molecule SMILES: N#CC1C2C3OC1OC23
Rotational constants A, B, C (GHz): 3.89148, 1.4868, 1.46003
Dipole moment mu (Debye): 3.9565
Isotropic polarizability alpha (Bohr^3): 63.18
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 896.0682
Zero-point vibrational energy (Hartree): 0.103431
Internal energy at 0 K (Hartree): -436.678401
Internal energy at 298.15 K (Hartree): -436.672289
Enthalpy at 298.15 K (Hartree): -436.671345
Free energy at 298.15 K (Hartree): -436.709052
Heat capacity at 298.15 K (cal/mol K): 24.29
Atomization energy at 0 K (kcal/mol): -1495.5955379651
Atomization energy at 298.15 K (kcal/mol): -1504.203706427
Atomization enthalpy at 298.15 K (kcal/mol): -1511.90763442
Atomization free energy at 298.15 K (kcal/mol): -1398.437691986