Molecule SMILES: COC1C2NC1C2CO
Rotational constants A, B, C (GHz): 4.03973, 0.94474, 0.87672
Dipole moment mu (Debye): 2.074
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1381.8292
Zero-point vibrational energy (Hartree): 0.170782
Internal energy at 0 K (Hartree): -440.178178
Internal energy at 298.15 K (Hartree): -440.169102
Enthalpy at 298.15 K (Hartree): -440.168157
Free energy at 298.15 K (Hartree): -440.21279
Heat capacity at 298.15 K (cal/mol K): 33.496
Atomization energy at 0 K (kcal/mol): -1808.182243716
Atomization energy at 298.15 K (kcal/mol): -1820.261791966
Atomization enthalpy at 298.15 K (kcal/mol): -1831.52306848
Atomization free energy at 298.15 K (kcal/mol): -1673.39707557