Molecule SMILES: N=C1CC(O1)(C=O)C#N
Rotational constants A, B, C (GHz): 2.28476, 1.4943, 1.06621
Dipole moment mu (Debye): 1.177
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.2904
LUMO energy (Hartree): -0.0826
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1090.047
Zero-point vibrational energy (Hartree): 0.0872
Internal energy at 0 K (Hartree): -452.748351
Internal energy at 298.15 K (Hartree): -452.740154
Enthalpy at 298.15 K (Hartree): -452.73921
Free energy at 298.15 K (Hartree): -452.781937
Heat capacity at 298.15 K (cal/mol K): 28.829
Atomization energy at 0 K (kcal/mol): -1390.8856211711
Atomization energy at 298.15 K (kcal/mol): -1397.296253115
Atomization enthalpy at 298.15 K (kcal/mol): -1404.407185103
Atomization free energy at 298.15 K (kcal/mol): -1301.946888074