Molecule SMILES: C1C2N1CC21COC1
Rotational constants A, B, C (GHz): 5.01792, 1.59415, 1.50468
Dipole moment mu (Debye): 1.0148
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 877.7874
Zero-point vibrational energy (Hartree): 0.143254
Internal energy at 0 K (Hartree): -363.783849
Internal energy at 298.15 K (Hartree): -363.777058
Enthalpy at 298.15 K (Hartree): -363.776114
Free energy at 298.15 K (Hartree): -363.81516
Heat capacity at 298.15 K (cal/mol K): 25.862
Atomization energy at 0 K (kcal/mol): -1601.60377088
Atomization energy at 298.15 K (kcal/mol): -1612.4515189631
Atomization enthalpy at 298.15 K (kcal/mol): -1621.93506248
Atomization free energy at 298.15 K (kcal/mol): -1487.501299374