Molecule SMILES: N#CC1C2COC1CO2
Rotational constants A, B, C (GHz): 3.27517, 1.45783, 1.41099
Dipole moment mu (Debye): 3.2644
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 958.3187
Zero-point vibrational energy (Hartree): 0.126919
Internal energy at 0 K (Hartree): -437.893174
Internal energy at 298.15 K (Hartree): -437.886295
Enthalpy at 298.15 K (Hartree): -437.88535
Free energy at 298.15 K (Hartree): -437.924496
Heat capacity at 298.15 K (cal/mol K): 26.794
Atomization energy at 0 K (kcal/mol): -1630.024908508
Atomization energy at 298.15 K (kcal/mol): -1639.9288830551
Atomization enthalpy at 298.15 K (kcal/mol): -1648.818175549
Atomization free energy at 298.15 K (kcal/mol): -1519.917159296