Molecule SMILES: N#CC1OC2C3OC2C13
Rotational constants A, B, C (GHz): 4.35685, 1.32908, 1.21551
Dipole moment mu (Debye): 3.0594
Isotropic polarizability alpha (Bohr^3): 64.63
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 982.0223
Zero-point vibrational energy (Hartree): 0.10176
Internal energy at 0 K (Hartree): -436.616133
Internal energy at 298.15 K (Hartree): -436.609694
Enthalpy at 298.15 K (Hartree): -436.60875
Free energy at 298.15 K (Hartree): -436.647235
Heat capacity at 298.15 K (cal/mol K): 25.1
Atomization energy at 0 K (kcal/mol): -1456.521807553
Atomization energy at 298.15 K (kcal/mol): -1464.924780572
Atomization enthalpy at 298.15 K (kcal/mol): -1472.628708565
Atomization free energy at 298.15 K (kcal/mol): -1359.646968133