Molecule SMILES: CN1C2C1C1(O)COC21
Rotational constants A, B, C (GHz): 2.95535, 1.4932, 1.26375
Dipole moment mu (Debye): 1.5371
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1052.9457
Zero-point vibrational energy (Hartree): 0.14648
Internal energy at 0 K (Hartree): -438.988691
Internal energy at 298.15 K (Hartree): -438.980816
Enthalpy at 298.15 K (Hartree): -438.979872
Free energy at 298.15 K (Hartree): -439.020529
Heat capacity at 298.15 K (cal/mol K): 31.319
Atomization energy at 0 K (kcal/mol): -1689.6200657471
Atomization energy at 298.15 K (kcal/mol): -1700.676146818
Atomization enthalpy at 298.15 K (kcal/mol): -1710.752058831
Atomization free energy at 298.15 K (kcal/mol): -1566.465149407