Molecule SMILES: OC1=C(OC=N1)C1CO1
Rotational constants A, B, C (GHz): 3.25782, 1.31602, 0.99863
Dipole moment mu (Debye): 1.8581
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1121.7166
Zero-point vibrational energy (Hartree): 0.101448
Internal energy at 0 K (Hartree): -473.824653
Internal energy at 298.15 K (Hartree): -473.81716
Enthalpy at 298.15 K (Hartree): -473.816216
Free energy at 298.15 K (Hartree): -473.857326
Heat capacity at 298.15 K (cal/mol K): 27.313
Atomization energy at 0 K (kcal/mol): -1450.6941314701
Atomization energy at 298.15 K (kcal/mol): -1458.435082494
Atomization enthalpy at 298.15 K (kcal/mol): -1466.139010487
Atomization free energy at 298.15 K (kcal/mol): -1354.549085017