Molecule SMILES: O=C1C2COCC1N2
Rotational constants A, B, C (GHz): 3.2328, 2.13358, 2.07784
Dipole moment mu (Debye): 2.1237
Isotropic polarizability alpha (Bohr^3): 61.08
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 742.9138
Zero-point vibrational energy (Hartree): 0.121271
Internal energy at 0 K (Hartree): -399.778742
Internal energy at 298.15 K (Hartree): -399.772524
Enthalpy at 298.15 K (Hartree): -399.77158
Free energy at 298.15 K (Hartree): -399.808996
Heat capacity at 298.15 K (cal/mol K): 24.224
Atomization energy at 0 K (kcal/mol): -1462.0658495681
Atomization energy at 298.15 K (kcal/mol): -1471.495427311
Atomization enthalpy at 298.15 K (kcal/mol): -1479.792978818
Atomization free energy at 298.15 K (kcal/mol): -1360.415039149