Molecule SMILES: COC1CC2NC2CO1
Rotational constants A, B, C (GHz): 3.71664, 1.17385, 0.98397
Dipole moment mu (Debye): 2.8537
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1240.8104
Zero-point vibrational energy (Hartree): 0.172296
Internal energy at 0 K (Hartree): -440.256338
Internal energy at 298.15 K (Hartree): -440.247966
Enthalpy at 298.15 K (Hartree): -440.247022
Free energy at 298.15 K (Hartree): -440.289489
Heat capacity at 298.15 K (cal/mol K): 31.817
Atomization energy at 0 K (kcal/mol): -1857.2283471561
Atomization energy at 298.15 K (kcal/mol): -1869.7496617421
Atomization enthalpy at 298.15 K (kcal/mol): -1881.011565765
Atomization free energy at 298.15 K (kcal/mol): -1721.5263883611