Molecule SMILES: OCC12CCC1C(=N)O2
Rotational constants A, B, C (GHz): 2.68073, 1.43341, 1.09799
Dipole moment mu (Debye): 1.433
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1128.3683
Zero-point vibrational energy (Hartree): 0.147919
Internal energy at 0 K (Hartree): -439.067447
Internal energy at 298.15 K (Hartree): -439.059181
Enthalpy at 298.15 K (Hartree): -439.058237
Free energy at 298.15 K (Hartree): -439.100605
Heat capacity at 298.15 K (cal/mol K): 31.368
Atomization energy at 0 K (kcal/mol): -1739.0401645511
Atomization energy at 298.15 K (kcal/mol): -1749.8508896031
Atomization enthalpy at 298.15 K (kcal/mol): -1759.926801616
Atomization free energy at 298.15 K (kcal/mol): -1616.7135600911