Molecule SMILES: O=C1NC2CCC1OC2
Rotational constants A, B, C (GHz): 2.55843, 1.69277, 1.67282
Dipole moment mu (Debye): 4.3592
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 931.9622
Zero-point vibrational energy (Hartree): 0.151378
Internal energy at 0 K (Hartree): -439.131697
Internal energy at 298.15 K (Hartree): -439.124458
Enthalpy at 298.15 K (Hartree): -439.123513
Free energy at 298.15 K (Hartree): -439.163478
Heat capacity at 298.15 K (cal/mol K): 28.586
Atomization energy at 0 K (kcal/mol): -1779.357617801
Atomization energy at 298.15 K (kcal/mol): -1790.812794596
Atomization enthalpy at 298.15 K (kcal/mol): -1800.8880791
Atomization free energy at 298.15 K (kcal/mol): -1656.166933448