Molecule SMILES: N#CC12OCC3C1OC23
Rotational constants A, B, C (GHz): 3.06665, 1.817, 1.31259
Dipole moment mu (Debye): 5.2376
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 915.7767
Zero-point vibrational energy (Hartree): 0.101545
Internal energy at 0 K (Hartree): -436.617398
Internal energy at 298.15 K (Hartree): -436.610879
Enthalpy at 298.15 K (Hartree): -436.609935
Free energy at 298.15 K (Hartree): -436.648307
Heat capacity at 298.15 K (cal/mol K): 25.616
Atomization energy at 0 K (kcal/mol): -1457.315606438
Atomization energy at 298.15 K (kcal/mol): -1465.668378737
Atomization enthalpy at 298.15 K (kcal/mol): -1473.37230673
Atomization free energy at 298.15 K (kcal/mol): -1360.319657781