Molecule SMILES: OC1COCC1NC=O
Rotational constants A, B, C (GHz): 3.16031, 1.14009, 0.9419
Dipole moment mu (Debye): 2.7819
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1238.7181
Zero-point vibrational energy (Hartree): 0.14889
Internal energy at 0 K (Hartree): -476.244337
Internal energy at 298.15 K (Hartree): -476.235797
Enthalpy at 298.15 K (Hartree): -476.234853
Free energy at 298.15 K (Hartree): -476.278752
Heat capacity at 298.15 K (cal/mol K): 31.249
Atomization energy at 0 K (kcal/mol): -1713.3643787981
Atomization energy at 298.15 K (kcal/mol): -1724.002538875
Atomization enthalpy at 298.15 K (kcal/mol): -1734.078450888
Atomization free energy at 298.15 K (kcal/mol): -1591.570529479