Molecule SMILES: CN1C2C3OC3C1C2O
Rotational constants A, B, C (GHz): 2.85954, 1.73474, 1.37995
Dipole moment mu (Debye): 0.4966
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 965.4883
Zero-point vibrational energy (Hartree): 0.14811
Internal energy at 0 K (Hartree): -439.00518
Internal energy at 298.15 K (Hartree): -438.997608
Enthalpy at 298.15 K (Hartree): -438.996664
Free energy at 298.15 K (Hartree): -439.038858
Heat capacity at 298.15 K (cal/mol K): 29.797
Atomization energy at 0 K (kcal/mol): -1699.967061648
Atomization energy at 298.15 K (kcal/mol): -1711.213277946
Atomization enthalpy at 298.15 K (kcal/mol): -1721.289189959
Atomization free energy at 298.15 K (kcal/mol): -1577.966761868