Molecule SMILES: CN=COc1ncco1
Rotational constants A, B, C (GHz): 7.04933, 0.79358, 0.71644
Dipole moment mu (Debye): 1.7729
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1524.2801
Zero-point vibrational energy (Hartree): 0.112415
Internal energy at 0 K (Hartree): -453.965949
Internal energy at 298.15 K (Hartree): -453.957738
Enthalpy at 298.15 K (Hartree): -453.956793
Free energy at 298.15 K (Hartree): -454.000124
Heat capacity at 298.15 K (cal/mol K): 28.61
Atomization energy at 0 K (kcal/mol): -1527.087704639
Atomization energy at 298.15 K (kcal/mol): -1535.266656945
Atomization enthalpy at 298.15 K (kcal/mol): -1543.562953434
Atomization free energy at 298.15 K (kcal/mol): -1425.147612571