Molecule SMILES: N#CC1OCOC1C#N
Rotational constants A, B, C (GHz): 2.09328, 1.90668, 1.15274
Dipole moment mu (Debye): 4.7688
Isotropic polarizability alpha (Bohr^3): 61.61
HOMO energy (Hartree): -0.3154
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1003.1179
Zero-point vibrational energy (Hartree): 0.089658
Internal energy at 0 K (Hartree): -452.744777
Internal energy at 298.15 K (Hartree): -452.736903
Enthalpy at 298.15 K (Hartree): -452.735959
Free energy at 298.15 K (Hartree): -452.779845
Heat capacity at 298.15 K (cal/mol K): 27.055
Atomization energy at 0 K (kcal/mol): -1388.642904005
Atomization energy at 298.15 K (kcal/mol): -1395.256221356
Atomization enthalpy at 298.15 K (kcal/mol): -1402.367153344
Atomization free energy at 298.15 K (kcal/mol): -1300.634139246