Molecule SMILES: CN1C2C3OC3C12C
Rotational constants A, B, C (GHz): 2.91119, 2.4431, 1.78705
Dipole moment mu (Debye): 1.5708
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 811.1511
Zero-point vibrational energy (Hartree): 0.140145
Internal energy at 0 K (Hartree): -363.757752
Internal energy at 298.15 K (Hartree): -363.750182
Enthalpy at 298.15 K (Hartree): -363.749238
Free energy at 298.15 K (Hartree): -363.789073
Heat capacity at 298.15 K (cal/mol K): 29.074
Atomization energy at 0 K (kcal/mol): -1585.227668507
Atomization energy at 298.15 K (kcal/mol): -1595.586587079
Atomization enthalpy at 298.15 K (kcal/mol): -1605.070130596
Atomization free energy at 298.15 K (kcal/mol): -1471.131472091