Molecule SMILES: C1CNC(=C1C=O)C=O
Rotational constants A, B, C (GHz): 2.42334, 1.33943, 0.87447
Dipole moment mu (Debye): 2.9134
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.092
HOMO-LUMO gap (Hartree): 0.1305
Electronic spatial extent r2 (Bohr^2): 1248.5272
Zero-point vibrational energy (Hartree): 0.124411
Internal energy at 0 K (Hartree): -437.92233
Internal energy at 298.15 K (Hartree): -437.913933
Enthalpy at 298.15 K (Hartree): -437.912989
Free energy at 298.15 K (Hartree): -437.955781
Heat capacity at 298.15 K (cal/mol K): 30.004
Atomization energy at 0 K (kcal/mol): -1648.320560912
Atomization energy at 298.15 K (kcal/mol): -1657.2719767971
Atomization enthalpy at 298.15 K (kcal/mol): -1666.1618968
Atomization free energy at 298.15 K (kcal/mol): -1539.5487783611