Molecule SMILES: N#CC1OCOC2CC12
Rotational constants A, B, C (GHz): 3.20017, 1.43031, 1.10971
Dipole moment mu (Debye): 4.0661
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1059.4608
Zero-point vibrational energy (Hartree): 0.125742
Internal energy at 0 K (Hartree): -437.870838
Internal energy at 298.15 K (Hartree): -437.863453
Enthalpy at 298.15 K (Hartree): -437.862508
Free energy at 298.15 K (Hartree): -437.902942
Heat capacity at 298.15 K (cal/mol K): 28.105
Atomization energy at 0 K (kcal/mol): -1616.008867484
Atomization energy at 298.15 K (kcal/mol): -1625.595322477
Atomization enthalpy at 298.15 K (kcal/mol): -1634.484614971
Atomization free energy at 298.15 K (kcal/mol): -1506.39183031