Molecule SMILES: COC1C2NC2C1O
Rotational constants A, B, C (GHz): 3.52068, 1.86885, 1.50042
Dipole moment mu (Debye): 2.427
Isotropic polarizability alpha (Bohr^3): 64.23
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 882.8332
Zero-point vibrational energy (Hartree): 0.142376
Internal energy at 0 K (Hartree): -400.933087
Internal energy at 298.15 K (Hartree): -400.925484
Enthalpy at 298.15 K (Hartree): -400.92454
Free energy at 298.15 K (Hartree): -400.964855
Heat capacity at 298.15 K (cal/mol K): 28.665
Atomization energy at 0 K (kcal/mol): -1558.576106259
Atomization energy at 298.15 K (kcal/mol): -1568.913689525
Atomization enthalpy at 298.15 K (kcal/mol): -1578.397233042
Atomization free energy at 298.15 K (kcal/mol): -1444.504382694