Molecule SMILES: O=C1NCC1OC1CC1
Rotational constants A, B, C (GHz): 3.59891, 1.01128, 0.86981
Dipole moment mu (Debye): 2.7733
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1348.3772
Zero-point vibrational energy (Hartree): 0.14722
Internal energy at 0 K (Hartree): -439.073403
Internal energy at 298.15 K (Hartree): -439.064747
Enthalpy at 298.15 K (Hartree): -439.063803
Free energy at 298.15 K (Hartree): -439.107719
Heat capacity at 298.15 K (cal/mol K): 31.545
Atomization energy at 0 K (kcal/mol): -1742.777608155
Atomization energy at 298.15 K (kcal/mol): -1753.343604697
Atomization enthalpy at 298.15 K (kcal/mol): -1763.41951671
Atomization free energy at 298.15 K (kcal/mol): -1621.177659117