Molecule SMILES: N#CC1OC2C3OC1C23
Rotational constants A, B, C (GHz): 3.94866, 1.51498, 1.34353
Dipole moment mu (Debye): 5.672
Isotropic polarizability alpha (Bohr^3): 64.18
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 921.4983
Zero-point vibrational energy (Hartree): 0.101959
Internal energy at 0 K (Hartree): -436.632658
Internal energy at 298.15 K (Hartree): -436.626201
Enthalpy at 298.15 K (Hartree): -436.625257
Free energy at 298.15 K (Hartree): -436.663693
Heat capacity at 298.15 K (cal/mol K): 25.148
Atomization energy at 0 K (kcal/mol): -1466.891393778
Atomization energy at 298.15 K (kcal/mol): -1475.283071635
Atomization enthalpy at 298.15 K (kcal/mol): -1482.986999628
Atomization free energy at 298.15 K (kcal/mol): -1369.974511255