Molecule SMILES: COC1C2NC1C2O
Rotational constants A, B, C (GHz): 3.91481, 1.54944, 1.3201
Dipole moment mu (Debye): 2.8414
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 967.6731
Zero-point vibrational energy (Hartree): 0.141888
Internal energy at 0 K (Hartree): -400.90112
Internal energy at 298.15 K (Hartree): -400.893439
Enthalpy at 298.15 K (Hartree): -400.892495
Free energy at 298.15 K (Hartree): -400.933243
Heat capacity at 298.15 K (cal/mol K): 28.612
Atomization energy at 0 K (kcal/mol): -1538.516526056
Atomization energy at 298.15 K (kcal/mol): -1548.80516362
Atomization enthalpy at 298.15 K (kcal/mol): -1558.288707137
Atomization free energy at 298.15 K (kcal/mol): -1424.667568186