Molecule SMILES: C1CNC(=O)C=C1C=O
Rotational constants A, B, C (GHz): 3.42177, 1.13267, 0.8696
Dipole moment mu (Debye): 2.3926
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0883
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 1252.5428
Zero-point vibrational energy (Hartree): 0.125796
Internal energy at 0 K (Hartree): -437.948173
Internal energy at 298.15 K (Hartree): -437.940252
Enthalpy at 298.15 K (Hartree): -437.939307
Free energy at 298.15 K (Hartree): -437.980979
Heat capacity at 298.15 K (cal/mol K): 29.26
Atomization energy at 0 K (kcal/mol): -1664.5372759991
Atomization energy at 298.15 K (kcal/mol): -1673.787386168
Atomization enthalpy at 298.15 K (kcal/mol): -1682.676678662
Atomization free energy at 298.15 K (kcal/mol): -1555.360750143