Molecule SMILES: O=C1C2NC1C1OCC21
Rotational constants A, B, C (GHz): 2.71476, 1.92324, 1.62619
Dipole moment mu (Debye): 3.9615
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 871.099
Zero-point vibrational energy (Hartree): 0.126588
Internal energy at 0 K (Hartree): -437.836127
Internal energy at 298.15 K (Hartree): -437.829626
Enthalpy at 298.15 K (Hartree): -437.828682
Free energy at 298.15 K (Hartree): -437.867016
Heat capacity at 298.15 K (cal/mol K): 26.005
Atomization energy at 0 K (kcal/mol): -1594.227402585
Atomization energy at 298.15 K (kcal/mol): -1604.3685755341
Atomization enthalpy at 298.15 K (kcal/mol): -1613.258495537
Atomization free energy at 298.15 K (kcal/mol): -1483.847941976