Molecule SMILES: COC1C2NC2C2OC12
Rotational constants A, B, C (GHz): 3.00386, 1.55103, 1.22974
Dipole moment mu (Debye): 3.3587
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1048.8077
Zero-point vibrational energy (Hartree): 0.148038
Internal energy at 0 K (Hartree): -439.014554
Internal energy at 298.15 K (Hartree): -439.006789
Enthalpy at 298.15 K (Hartree): -439.005845
Free energy at 298.15 K (Hartree): -439.047141
Heat capacity at 298.15 K (cal/mol K): 29.622
Atomization energy at 0 K (kcal/mol): -1705.849331014
Atomization energy at 298.15 K (kcal/mol): -1716.9744380751
Atomization enthalpy at 298.15 K (kcal/mol): -1727.050350088
Atomization free energy at 298.15 K (kcal/mol): -1583.1644189151