Molecule SMILES: O=C1NC=C2COCC12
Rotational constants A, B, C (GHz): 3.33201, 1.50479, 1.0938
Dipole moment mu (Debye): 3.337
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1047.926
Zero-point vibrational energy (Hartree): 0.126761
Internal energy at 0 K (Hartree): -437.917566
Internal energy at 298.15 K (Hartree): -437.910339
Enthalpy at 298.15 K (Hartree): -437.909395
Free energy at 298.15 K (Hartree): -437.949474
Heat capacity at 298.15 K (cal/mol K): 27.532
Atomization energy at 0 K (kcal/mol): -1645.3311080361
Atomization energy at 298.15 K (kcal/mol): -1655.016709451
Atomization enthalpy at 298.15 K (kcal/mol): -1663.906629454
Atomization free energy at 298.15 K (kcal/mol): -1535.5910790981